Chemical Components in the PDB

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876 : Summary

Code

876

One-letter code

X

Molecule name

N-ACETYL-N-[1-(1,1'-BIPHENYL-4-YLMETHYL)-2-OXOAZEPAN-3-YL]-3,4-DIPHOSPHONOPHENYLALANINAMIDE

Synonyms

RU83876

Systematic names

ProgramVersionName
ACDLabs 10.04 Nalpha-acetyl-N-[(3S)-1-(biphenyl-4-ylmethyl)-2-oxoazepan-3-yl]-3,4-diphosphono-L-phenylalaninamide
OpenEye OEToolkits 1.5.0 [4-[(2S)-2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]amino]propyl]-2-phosphono-phenyl]phosphonic acid

Formula

C30 H35 N3 O9 P2

Formal charge

0

Molecular weight

643.561 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)c1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
SMILES CACTVS 3.341 CC(=O)N[CH](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC(Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
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]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=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]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4

IUPAC InChI

InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26-/m0/s1

IUPAC InChI key

WCMLXBUNHNAMNH-UIOOFZCWSA-N
876

wwPDB Information

Atom count

79 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-06-20

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned