Chemical Components in the PDB

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L4T : Summary

Code

L4T

One-letter code

X

Molecule name

N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-L-prolinamide
OpenEye OEToolkits 1.7.6 (1R,2S)-1-[[(2S,4R)-4-[8-bromanyl-7-methoxy-2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-2-ethenyl-cyclopropane-1-carboxylic acid

Formula

C40 H49 Br N6 O9 S

Formal charge

0

Molecular weight

869.821 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc6nc(c4nc5c(c(OC3CC(C(=O)NC1(C(=O)O)CC1/C=C)N(C(=O)C(NC(=O)OC2CCCC2)C(C)(C)C)C3)c4)ccc(OC)c5Br)cs6)C(C)C
SMILES CACTVS 3.370 COc1ccc2c(O[CH]3C[CH](N(C3)C(=O)[CH](NC(=O)OC4CCCC4)C(C)(C)C)C(=O)N[C]5(C[CH]5C=C)C(O)=O)cc(nc2c1Br)c6csc(NC(=O)C(C)C)n6
SMILES OpenEye OEToolkits 1.7.6 CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(c(c3n2)Br)OC)OC4CC(N(C4)C(=O)C(C(C)(C)C)NC(=O)OC5CCCC5)C(=O)NC6(CC6C=C)C(=O)O
Canonical SMILES CACTVS 3.370 COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C(=O)N[C@@]5(C[C@H]5C=C)C(O)=O)cc(nc2c1Br)c6csc(NC(=O)C(C)C)n6
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(c(c3n2)Br)OC)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC5CCCC5)C(=O)N[C@@]6(C[C@H]6C=C)C(=O)O

IUPAC InChI

InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1

IUPAC InChI key

LLGDPTDZOVKFDU-XUHJSTDZSA-N

Has sub-components

12W , 12X , 0Y9
L4T

wwPDB Information

Atom count

106 (57 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-10-20

Last modified at

2012-10-01

Status

Released

Obsoleted

Not Assigned



L4T : Atoms of Molecule

Total Number of Atoms: 106
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C25 C C25 N N N 0 -4.237 3.498 -1.013
2 O26 O O26 N N N 0 -3.229 4.031 -0.592
3 O27 O O27 N N N 0 -5.334 4.237 -1.265
4 C28 C C28 N N N 0 -5.241 5.663 -1.01
5 C29 C C29 N N N 0 -5.73 5.978 0.419
6 C30 C C30 N N N 0 -6.473 7.33 0.277
7 C31 C C31 N N N 0 -7.185 7.187 -1.092
8 C32 C C32 N N N 0 -6.166 6.432 -1.97
9 N24 N N24 N N N 0 -4.255 2.169 -1.234
10 C19 C C19 S N N 0 -3.061 1.365 -0.96
11 C20 C C20 N N N 0 -3.039 0.971 0.519
12 C21 C C21 N N N 0 -4.348 0.264 0.877
13 C22 C C22 N N N 0 -1.862 0.029 0.779
14 C23 C C23 N N N 0 -2.887 2.228 1.379
15 C17 C C17 N N N 0 -3.087 0.121 -1.81
16 O18 O O18 N N N 0 -4.146 -0.401 -2.088
17 C10 C C10 N N N 0 -2.342 -2.812 -2.183
18 O11 O O11 N N N 0 -2.802 -2.6 -1.082
19 C12 C C12 S N N 0 -1.806 -1.671 -3.008
20 C13 C C13 N N N 0 -0.304 -1.886 -3.289
21 C14 C C14 R N N 0 0.381 -1.025 -2.195
22 C15 C C15 N N N 0 -0.592 0.175 -2.09
23 N16 N N16 N N N 0 -1.934 -0.41 -2.262
24 O33 O O33 N N N 0 1.678 -0.597 -2.618
25 C34 C C34 N Y N 0 2.567 -0.276 -1.645
26 C35 C C35 N Y N 0 2.216 -0.34 -0.323
27 C36 C C36 N Y N 0 3.153 -0.003 0.663
28 N37 N N37 N Y N 0 4.379 0.38 0.35
29 C38 C C38 N Y N 0 4.779 0.461 -0.924
30 C39 C C39 N Y N 0 3.884 0.128 -1.97
31 C40 C C40 N Y N 0 4.308 0.21 -3.304
32 C41 C C41 N Y N 0 5.581 0.602 -3.588
33 C42 C C42 N Y N 0 6.475 0.927 -2.564
34 C43 C C43 N Y N 0 6.085 0.869 -1.244
35 BR44 BR BR44 N N N 0 7.307 1.313 0.129
36 O45 O O45 N N N 0 7.739 1.315 -2.875
37 C46 C C46 N N N 0 8.08 1.367 -4.262
38 C47 C C47 N Y N 0 2.76 -0.076 2.089
39 C48 C C48 N Y N 0 3.609 0.233 3.088
40 S49 S S49 N Y N 0 2.763 0.018 4.618
41 C50 C C50 N Y N 0 1.313 -0.479 3.75
42 N51 N N51 N Y N 0 1.541 -0.448 2.475
43 N52 N N52 N N N 0 0.11 -0.843 4.341
44 C53 C C53 N N N 0 -0.012 -0.831 5.683
45 O54 O O54 N N N 0 0.928 -0.504 6.375
46 C55 C C55 N N N 0 -1.317 -1.226 6.325
47 C56 C C56 N N N 0 -1.189 -1.128 7.846
48 C57 C C57 N N N 0 -2.426 -0.287 5.845
49 N9 N N9 N N N 0 -2.309 -4.069 -2.67
50 C4 C C4 R N N 0 -2.926 -5.162 -1.915
51 C6 C C6 S N N 0 -4.444 -5.322 -2.014
52 C5 C C5 N N N 0 -3.522 -6.324 -2.713
53 C7 C C7 N N N 0 -5.177 -5.792 -0.784
54 C8 C C8 N N N 0 -6.103 -5.038 -0.245
55 C2 C C2 N N N 0 -2.277 -5.486 -0.594
56 O3 O O3 N N N 0 -2.567 -6.505 -0.012
57 O1 O O1 N N N 0 -1.378 -4.643 -0.063
58 H26 H H26 N N N 0 -4.211 5.998 -1.136
59 H27 H H27 N N N 0 -6.412 5.203 0.768
60 H28 H H28 N N N 0 -4.884 6.077 1.098
61 H29 H H29 N N N 0 -7.2 7.457 1.079
62 H30 H H30 N N N 0 -5.766 8.159 0.26
63 H31 H H31 N N N 0 -8.101 6.606 -0.986
64 H32 H H32 N N N 0 -7.4 8.168 -1.514
65 H33 H H33 N N N 0 -5.585 7.141 -2.561
66 H34 H H34 N N N 0 -6.685 5.734 -2.628
67 H25 H H25 N N N 0 -5.058 1.744 -1.574
68 H15 H H15 N N N 0 -2.17 1.947 -1.194
69 H16 H H16 N N N 0 -4.456 -0.631 0.265
70 H17 H H17 N N N 0 -4.332 -0.017 1.931
71 H18 H H18 N N N 0 -5.187 0.935 0.692
72 H19 H H19 N N N 0 -0.927 0.561 0.607
73 H20 H H20 N N N 0 -1.897 -0.32 1.811
74 H21 H H21 N N N 0 -1.924 -0.824 0.104
75 H22 H H22 N N N 0 -3.726 2.899 1.194
76 H23 H H23 N N N 0 -2.872 1.947 2.432
77 H24 H H24 N N N 0 -1.955 2.732 1.123
78 H9 H H9 N N N 0 -2.353 -1.604 -3.949
79 H10 H H10 N N N 0 -0.037 -2.937 -3.176
80 H11 H H11 N N N 0 -0.042 -1.529 -4.285
81 H12 H H12 N N N 0 0.439 -1.566 -1.251
82 H13 H H13 N N N 0 -0.507 0.648 -1.111
83 H14 H H14 N N N 0 -0.388 0.9 -2.878
84 H35 H H35 N N N 0 1.221 -0.649 -0.041
85 H36 H H36 N N N 0 3.627 -0.039 -4.104
86 H37 H H37 N N N 0 5.903 0.663 -4.617
87 H38 H H38 N N N 0 7.961 0.377 -4.702
88 H39 H H39 N N N 0 7.424 2.073 -4.771
89 H40 H H40 N N N 0 9.115 1.691 -4.37
90 H41 H H41 N N N 0 4.633 0.557 2.971
91 H42 H H42 N N N 0 -0.642 -1.105 3.788
92 H43 H H43 N N N 0 -1.564 -2.251 6.046
93 H44 H H44 N N N 0 -0.943 -0.103 8.124
94 H45 H H45 N N N 0 -2.133 -1.413 8.31
95 H46 H H46 N N N 0 -0.399 -1.797 8.188
96 H47 H H47 N N N 0 -3.37 -0.573 6.308
97 H48 H H48 N N N 0 -2.18 0.738 6.123
98 H49 H H49 N N N 0 -2.518 -0.357 4.761
99 H8 H H8 N N N 0 -1.878 -4.249 -3.52
100 H4 H H4 N N N 0 -4.985 -4.614 -2.641
101 H2 H H2 N N N 0 -3.456 -6.273 -3.8
102 H3 H H3 N N N 0 -3.445 -7.322 -2.282
103 H5 H H5 N N N 0 -4.938 -6.75 -0.346
104 H6 H H6 N N N 0 -6.628 -5.375 0.636
105 H7 H H7 N N N 0 -6.342 -4.081 -0.683
106 H1 H H1 N N N 0 -0.989 -4.894 0.786



L4T : Chemical Bonds

Total Number of Bonds: 111
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C23 C20 C C sing 1.53 N N
2 C22 C20 C C sing 1.53 N N
3 C21 C20 C C sing 1.53 N N
4 C20 C19 C C sing 1.53 N N
5 C8 C7 C C doub 1.31 N N
6 C19 N24 C N sing 1.47 N N
7 C19 C17 C C sing 1.51 N N
8 N24 C25 N C sing 1.35 N N
9 C7 C6 C C sing 1.51 N N
10 C25 O27 C O sing 1.35 N N
11 C25 O26 C O doub 1.22 N N
12 O27 C28 O C sing 1.45 N N
13 C29 C28 C C sing 1.54 N N
14 C29 C30 C C sing 1.55 N N
15 C17 O18 C O doub 1.21 N N
16 C17 N16 C N sing 1.35 N N
17 O11 C10 O C doub 1.21 N N
18 C28 C32 C C sing 1.54 N N
19 C6 C4 C C sing 1.53 N N
20 C6 C5 C C sing 1.53 N N
21 C30 C31 C C sing 1.55 N N
22 N16 C15 N C sing 1.47 N N
23 N16 C12 N C sing 1.47 N N
24 C15 C14 C C sing 1.55 N N
25 O3 C2 O C doub 1.21 N N
26 C10 C12 C C sing 1.51 N N
27 C10 N9 C N sing 1.35 N N
28 C31 C32 C C sing 1.54 N N
29 C4 C2 C C sing 1.51 N N
30 C4 C5 C C sing 1.53 N N
31 C4 N9 C N sing 1.46 N N
32 C2 O1 C O sing 1.34 N N
33 C12 C13 C C sing 1.54 N N
34 C14 C13 C C sing 1.55 N N
35 C14 O33 C O sing 1.43 N N
36 O33 C34 O C sing 1.36 N N
37 C40 C39 C C doub 1.4 N Y
38 C40 C41 C C sing 1.36 N Y
39 C34 C35 C C doub 1.37 N Y
40 C34 C39 C C sing 1.42 N Y
41 C35 C36 C C sing 1.4 N Y
42 C39 C38 C C sing 1.42 N Y
43 C41 C42 C C doub 1.4 N Y
44 C36 N37 C N doub 1.32 N Y
45 C36 C47 C C sing 1.48 N N
46 N51 C47 N C sing 1.33 N Y
47 N51 C50 N C doub 1.3 N Y
48 C38 N37 C N sing 1.34 N Y
49 C38 C43 C C doub 1.41 N Y
50 C42 C43 C C sing 1.38 N Y
51 C42 O45 C O sing 1.36 N N
52 C56 C55 C C sing 1.53 N N
53 C46 O45 C O sing 1.43 N N
54 N52 C50 N C sing 1.39 N N
55 N52 C53 N C sing 1.35 N N
56 C55 C53 C C sing 1.51 N N
57 C55 C57 C C sing 1.53 N N
58 C47 C48 C C doub 1.35 N Y
59 C43 BR44 C BR sing 1.89 N N
60 C50 S49 C S sing 1.76 N Y
61 C53 O54 C O doub 1.21 N N
62 C48 S49 C S sing 1.76 N Y
63 O1 H1 O H sing 0.97 N N
64 C5 H2 C H sing 1.09 N N
65 C5 H3 C H sing 1.09 N N
66 C6 H4 C H sing 1.09 N N
67 C7 H5 C H sing 1.08 N N
68 C8 H6 C H sing 1.08 N N
69 C8 H7 C H sing 1.08 N N
70 N9 H8 N H sing 0.97 N N
71 C12 H9 C H sing 1.09 N N
72 C13 H10 C H sing 1.09 N N
73 C13 H11 C H sing 1.09 N N
74 C14 H12 C H sing 1.09 N N
75 C15 H13 C H sing 1.09 N N
76 C15 H14 C H sing 1.09 N N
77 C19 H15 C H sing 1.09 N N
78 C21 H16 C H sing 1.09 N N
79 C21 H17 C H sing 1.09 N N
80 C21 H18 C H sing 1.09 N N
81 C22 H19 C H sing 1.09 N N
82 C22 H20 C H sing 1.09 N N
83 C22 H21 C H sing 1.09 N N
84 C23 H22 C H sing 1.09 N N
85 C23 H23 C H sing 1.09 N N
86 C23 H24 C H sing 1.09 N N
87 N24 H25 N H sing 0.97 N N
88 C28 H26 C H sing 1.09 N N
89 C29 H27 C H sing 1.09 N N
90 C29 H28 C H sing 1.09 N N
91 C30 H29 C H sing 1.09 N N
92 C30 H30 C H sing 1.09 N N
93 C31 H31 C H sing 1.09 N N
94 C31 H32 C H sing 1.09 N N
95 C32 H33 C H sing 1.09 N N
96 C32 H34 C H sing 1.09 N N
97 C35 H35 C H sing 1.08 N N
98 C40 H36 C H sing 1.08 N N
99 C41 H37 C H sing 1.08 N N
100 C46 H38 C H sing 1.09 N N
101 C46 H39 C H sing 1.09 N N
102 C46 H40 C H sing 1.09 N N
103 C48 H41 C H sing 1.08 N N
104 N52 H42 N H sing 0.97 N N
105 C55 H43 C H sing 1.09 N N
106 C56 H44 C H sing 1.09 N N
107 C56 H45 C H sing 1.09 N N
108 C56 H46 C H sing 1.09 N N
109 C57 H47 C H sing 1.09 N N
110 C57 H48 C H sing 1.09 N N
111 C57 H49 C H sing 1.09 N N



L4T : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
L4T 3p8n Open in New Window Bound ligand 2 1