|
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
|
|
Formula
|
C40 H49 Br N6 O9 S
|
Formal charge
|
0
|
Molecular weight
|
869.821 Da
|
SMILES
|
Type | Program | Version | Descriptor |
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
|
|
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
L4T : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
L4T |
3p8n |
Bound ligand
|
2 |
1 |
|