Chemical Components in the PDB

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CC0 : Summary

Code

CC0

One-letter code

X

Molecule name

(4-{2-ACETYLAMINO-2-[1-(3-CARBAMOYL-4-CYCLOHEXYLMETHOXY-PHENYL)-ETHYLCARBAMOYL}-ETHYL}-2-PHOSPHONO-PHENOXY)-ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 {4-[(2S)-2-(acetylamino)-3-({(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl}amino)-3-oxopropyl]-2-phosphonophenoxy}acetic acid
OpenEye OEToolkits 1.5.0 2-[4-[(2S)-2-acetamido-3-[[(1S)-1-[3-aminocarbonyl-4-(cyclohexylmethoxy)phenyl]ethyl]amino]-3-oxo-propyl]-2-phosphono-phenoxy]ethanoic acid

Formula

C29 H38 N3 O10 P

Formal charge

0

Molecular weight

619.6 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)COc1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC(c3ccc(OCC2CCCCC2)c(C(=O)N)c3)C
SMILES CACTVS 3.341 C[CH](NC(=O)[CH](Cc1ccc(OCC(O)=O)c(c1)[P](O)(O)=O)NC(C)=O)c2ccc(OCC3CCCCC3)c(c2)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 CC(c1ccc(c(c1)C(=O)N)OCC2CCCCC2)NC(=O)C(Cc3ccc(c(c3)P(=O)(O)O)OCC(=O)O)NC(=O)C
Canonical SMILES CACTVS 3.341 C[C@H](NC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)[P](O)(O)=O)NC(C)=O)c2ccc(OCC3CCCCC3)c(c2)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](c1ccc(c(c1)C(=O)N)OCC2CCCCC2)NC(=O)[C@H](Cc3ccc(c(c3)P(=O)(O)O)OCC(=O)O)NC(=O)C

IUPAC InChI

InChI=1S/C29H38N3O10P/c1-17(21-9-11-24(22(14-21)28(30)36)41-15-19-6-4-3-5-7-19)31-29(37)23(32-18(2)33)12-20-8-10-25(42-16-27(34)35)26(13-20)43(38,39)40/h8-11,13-14,17,19,23H,3-7,12,15-16H2,1-2H3,(H2,30,36)(H,31,37)(H,32,33)(H,34,35)(H2,38,39,40)/t17-,23-/m0/s1

IUPAC InChI key

FXUGQWABROMTDA-SBUREZEXSA-N
CC0

wwPDB Information

Atom count

81 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-05-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



CC0 : Atoms of Molecule

Total Number of Atoms: 81
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 P1 P P1 N N N 0 3.974 3.112 0.619
2 OR1 O OR1 N N N 0 5.246 3.505 1.266
3 OR2 O OR2 N N N 0 3.671 4.101 -0.614
4 O10 O O10 N N N 0 2.776 3.206 1.691
5 C1 C C1 S N N 0 -2.022 -3.223 0.941
6 N1 N N1 N N N 0 -0.766 -2.469 0.963
7 C0 C C0 S N N 0 1.692 -2.318 0.733
8 C3 C C3 N N N 0 0.401 -3.094 0.711
9 O2 O O2 N N N 0 0.411 -4.282 0.466
10 N2 N N2 N N N 0 2.815 -3.243 0.909
11 C4 C C4 N N N 0 1.856 -1.563 -0.587
12 C5 C C5 N Y N 0 3.084 -0.691 -0.518
13 C6 C C6 N Y N 0 2.982 0.609 -0.06
14 C7 C C7 N Y N 0 4.309 -1.192 -0.919
15 C8 C C8 N Y N 0 4.107 1.408 0.01
16 C9 C C9 N Y N 0 5.435 -0.395 -0.857
17 C10 C C10 N Y N 0 5.337 0.909 -0.391
18 O3 O O3 N N N 0 6.444 1.694 -0.329
19 C11 C C11 N N N 0 -2.247 -3.878 2.305
20 C12 C C12 N N N 0 3.035 -4.216 0.002
21 C13 C C13 N N N 0 4.19 -5.167 0.183
22 O4 O O4 N N N 0 2.304 -4.325 -0.959
23 O5 O O5 N N N 0 -6.284 0.298 -0.175
24 C14 C C14 N Y N 0 -3.164 -2.288 0.638
25 C15 C C15 N Y N 0 -4.176 -2.693 -0.205
26 C16 C C16 N Y N 0 -5.239 -1.829 -0.483
27 C17 C C17 N Y N 0 -5.261 -0.551 0.092
28 C18 C C18 N Y N 0 -4.231 -0.159 0.934
29 C19 C C19 N Y N 0 -3.189 -1.024 1.204
30 C20 C C20 N N N 0 -6.021 1.502 0.549
31 C21 C C21 N N N 0 -7.145 2.508 0.291
32 C22 C C22 N N N 0 -6.928 3.748 1.16
33 C23 C C23 N N N 0 -8.052 4.754 0.902
34 C24 C C24 N N N 0 -8.045 5.158 -0.574
35 C25 C C25 N N N 0 -8.261 3.918 -1.443
36 C26 C C26 N N N 0 -7.138 2.912 -1.185
37 C27 C C27 N N N 0 -6.329 -2.259 -1.379
38 N3 N N3 N N N 0 -6.304 -3.489 -1.93
39 O6 O O6 N N N 0 -7.25 -1.503 -1.622
40 C28 C C28 N N N 0 7.537 0.906 -0.804
41 C29 C C29 N N N 0 8.802 1.724 -0.761
42 O7 O O7 N N N 0 9.964 1.185 -1.163
43 O8 O O8 N N N 0 8.771 2.865 -0.364
44 HR1 H HR1 N N N 0
45 H10 H H10 N N N 0 2.739 4.125 1.989
46 HC11 H 1HC1 N N N 0 -1.969 -3.994 0.172
47 HC41 H 1HC4 N N N 0 1.963 -2.277 -1.404
48 HN11 H 1HN1 N N N 0 -0.774 -1.519 1.159
49 HC01 H 1HC0 N N N 0 1.675 -1.607 1.559
50 HN21 H 1HN2 N N N 0 3.399 -3.155 1.678
51 HC42 H 2HC4 N N N 0 0.978 -0.94 -0.761
52 HC61 H 1HC6 N N N 0 2.024 0.998 0.252
53 HC71 H 1HC7 N N N 0 4.385 -2.206 -1.282
54 HC91 H 1HC9 N N N 0 6.392 -0.786 -1.169
55 H111 H 1H11 N N N 0 -2.299 -3.107 3.074
56 H112 H 2H11 N N N 0 -3.181 -4.439 2.289
57 H113 H 3H11 N N N 0 -1.42 -4.554 2.525
58 H131 H 1H13 N N N 0 3.861 -6.031 0.76
59 H132 H 2H13 N N N 0 4.546 -5.496 -0.793
60 H133 H 3H13 N N N 0 4.997 -4.662 0.713
61 H151 H 1H15 N N N 0 -4.152 -3.679 -0.644
62 H181 H 1H18 N N N 0 -4.243 0.825 1.379
63 H191 H 1H19 N N N 0 -2.39 -0.713 1.86
64 H201 H 1H20 N N N 0 -5.969 1.281 1.615
65 H222 H 2H22 N N N 0 -5.969 4.203 0.912
66 H202 H 2H20 N N N 0 -5.072 1.924 0.218
67 H211 H 1H21 N N N 0 -8.104 2.053 0.538
68 H221 H 1H22 N N N 0 -6.933 3.46 2.211
69 H231 H 1H23 N N N 0 -9.011 4.299 1.15
70 H232 H 2H23 N N N 0 -7.898 5.638 1.522
71 H241 H 1H24 N N N 0 -8.846 5.875 -0.757
72 H242 H 2H24 N N N 0 -7.086 5.613 -0.821
73 H251 H 1H25 N N N 0 -9.221 3.463 -1.195
74 H252 H 2H25 N N N 0 -8.257 4.206 -2.494
75 H261 H 1H26 N N N 0 -6.179 3.367 -1.433
76 H262 H 2H26 N N N 0 -7.292 2.029 -1.805
77 HN31 H 1HN3 N N N 0 -5.569 -4.092 -1.737
78 HN32 H 2HN3 N N N 0 -7.02 -3.771 -2.519
79 H281 H 1H28 N N N 0 7.652 0.026 -0.172
80 H282 H 2H28 N N N 0 7.342 0.594 -1.83
81 HXT H HXT N N N 0



CC0 : Chemical Bonds

Total Number of Bonds: 83
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 P1 OR1 P O sing 1.48 N N
2 P1 OR2 P O doub 1.61 N N
3 P1 O10 P O sing 1.61 N N
4 P1 C8 P C sing 1.81 N N
5 OR1 HR1 O H sing N N
6 O10 H10 O H sing 0.97 N N
7 C1 N1 C N sing 1.47 N N
8 C1 C11 C C sing 1.53 N N
9 C1 C14 C C sing 1.51 N N
10 C1 HC11 C H sing 1.09 N N
11 N1 C3 N C sing 1.35 N N
12 N1 HN11 N H sing 0.97 N N
13 C0 C3 C C sing 1.51 N N
14 C0 N2 C N sing 1.47 N N
15 C0 C4 C C sing 1.53 N N
16 C0 HC01 C H sing 1.09 N N
17 C3 O2 C O doub 1.21 N N
18 N2 C12 N C sing 1.35 N N
19 N2 HN21 N H sing 0.97 N N
20 C4 C5 C C sing 1.51 N N
21 C4 HC41 C H sing 1.09 N N
22 C4 HC42 C H sing 1.09 N N
23 C5 C6 C C doub 1.38 N Y
24 C5 C7 C C sing 1.38 N Y
25 C6 C8 C C sing 1.38 N Y
26 C6 HC61 C H sing 1.08 N N
27 C7 C9 C C doub 1.38 N Y
28 C7 HC71 C H sing 1.08 N N
29 C8 C10 C C doub 1.39 N Y
30 C9 C10 C C sing 1.39 N Y
31 C9 HC91 C H sing 1.08 N N
32 C10 O3 C O sing 1.36 N N
33 O3 C28 O C sing 1.43 N N
34 C11 H111 C H sing 1.09 N N
35 C11 H112 C H sing 1.09 N N
36 C11 H113 C H sing 1.09 N N
37 C12 C13 C C sing 1.51 N N
38 C12 O4 C O doub 1.21 N N
39 C13 H131 C H sing 1.09 N N
40 C13 H132 C H sing 1.09 N N
41 C13 H133 C H sing 1.09 N N
42 O5 C17 O C sing 1.36 N N
43 O5 C20 O C sing 1.43 N N
44 C14 C15 C C doub 1.38 N Y
45 C14 C19 C C sing 1.39 N Y
46 C15 C16 C C sing 1.4 N Y
47 C15 H151 C H sing 1.08 N N
48 C16 C17 C C doub 1.4 N Y
49 C16 C27 C C sing 1.48 N N
50 C17 C18 C C sing 1.39 N Y
51 C18 C19 C C doub 1.38 N Y
52 C18 H181 C H sing 1.08 N N
53 C19 H191 C H sing 1.08 N N
54 C20 C21 C C sing 1.53 N N
55 C20 H201 C H sing 1.09 N N
56 C20 H202 C H sing 1.09 N N
57 C21 C22 C C sing 1.53 N N
58 C21 C26 C C sing 1.53 N N
59 C21 H211 C H sing 1.09 N N
60 C22 C23 C C sing 1.53 N N
61 C22 H221 C H sing 1.09 N N
62 C22 H222 C H sing 1.09 N N
63 C23 C24 C C sing 1.53 N N
64 C23 H231 C H sing 1.09 N N
65 C23 H232 C H sing 1.09 N N
66 C24 C25 C C sing 1.53 N N
67 C24 H241 C H sing 1.09 N N
68 C24 H242 C H sing 1.09 N N
69 C25 C26 C C sing 1.53 N N
70 C25 H251 C H sing 1.09 N N
71 C25 H252 C H sing 1.09 N N
72 C26 H261 C H sing 1.09 N N
73 C26 H262 C H sing 1.09 N N
74 C27 N3 C N sing 1.35 N N
75 C27 O6 C O doub 1.22 N N
76 N3 HN31 N H sing 0.97 N N
77 N3 HN32 N H sing 0.97 N N
78 C28 C29 C C sing 1.51 N N
79 C28 H281 C H sing 1.09 N N
80 C28 H282 C H sing 1.09 N N
81 C29 O7 C O doub 1.34 N N
82 C29 O8 C O sing 1.21 N N
83 O8 HXT O H sing N N



CC0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
CC0 1ijr Open in New Window Bound ligand 1 1