Chemical Components in the PDB

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CC1 : Summary

Code

CC1

One-letter code

X

Molecule name

{4-[2-ACETYLAMINO-2-(3-CARBAMOYL-2-CYCLOHEXYLMETHOXY-6,7,8,9-TETRAHYDRO-5H-BENZOCYCLOHEPTEN-5YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENYL}-PHOSPHONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 Nalpha-acetyl-N-[(5S)-3-carbamoyl-2-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-3,4-diphosphono-L-phenylalaninamide
OpenEye OEToolkits 1.5.0 [5-[(2S)-2-acetamido-3-[[(9S)-2-aminocarbonyl-3-(cyclohexylmethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-9-yl]amino]-3-oxo-propyl]-2-phosphono-phenyl]phosphonic acid

Formula

C30 H41 N3 O10 P2

Formal charge

0

Molecular weight

665.608 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)c1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC4c3c(cc(OCC2CCCCC2)c(C(=O)N)c3)CCCC4
SMILES CACTVS 3.341 CC(=O)N[CH](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[CH]2CCCCc3cc(OCC4CCCCC4)c(cc23)C(N)=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC(Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)NC2CCCCc3c2cc(c(c3)OCC4CCCCC4)C(=O)N
Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[C@H]2CCCCc3cc(OCC4CCCCC4)c(cc23)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H](Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)N[C@H]2CCCCc3c2cc(c(c3)OCC4CCCCC4)C(=O)N

IUPAC InChI

InChI=1S/C30H41N3O10P2/c1-18(34)32-25(13-20-11-12-27(44(37,38)39)28(14-20)45(40,41)42)30(36)33-24-10-6-5-9-21-15-26(23(29(31)35)16-22(21)24)43-17-19-7-3-2-4-8-19/h11-12,14-16,19,24-25H,2-10,13,17H2,1H3,(H2,31,35)(H,32,34)(H,33,36)(H2,37,38,39)(H2,40,41,42)/t24-,25-/m0/s1

IUPAC InChI key

SPSGYTWOIGAABK-DQEYMECFSA-N
CC1

wwPDB Information

Atom count

86 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-07-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned