Chemical Components in the PDB

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R4B : Summary

Code

R4B

One-letter code

X

Molecule name

N-[(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-a lanyl-L-alaninamide

Synonyms

RXP470B

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-{[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]methyl}propanoyl]-L-alanyl-L-alaninamide
OpenEye OEToolkits 1.7.6 [(2S)-3-[[(2S)-1-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-oxidanylidene-propyl]-(4-bromophenyl)phosphinic acid

Formula

C31 H31 Br Cl N4 O6 P

Formal charge

0

Molecular weight

701.932 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N)C(NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc4onc(c3ccc(c2cccc(Cl)c2)cc3)c4)C)C
SMILES CACTVS 3.370 C[CH](NC(=O)[CH](C)NC(=O)[CH](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4)C(N)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C(=O)N)NC(=O)C(C)NC(=O)C(Cc1cc(no1)c2ccc(cc2)c3cccc(c3)Cl)CP(=O)(c4ccc(cc4)Br)O
Canonical SMILES CACTVS 3.370 C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1onc(c1)c2ccc(cc2)c3cccc(Cl)c3)C[P](O)(=O)c4ccc(Br)cc4)C(N)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(no1)c2ccc(cc2)c3cccc(c3)Cl)CP(=O)(c4ccc(cc4)Br)O

IUPAC InChI

InChI=1S/C31H31BrClN4O6P/c1-18(29(34)38)35-30(39)19(2)36-31(40)23(17-44(41,42)27-12-10-24(32)11-13-27)15-26-16-28(37-43-26)21-8-6-20(7-9-21)22-4-3-5-25(33)14-22/h3-14,16,18-19,23H,15,17H2,1-2H3,(H2,34,38)(H,35,39)(H,36,40)(H,41,42)/t18-,19-,23+/m0/s1

IUPAC InChI key

LIUMDGLYGBIKBM-SFYKDHMMSA-N

Has sub-components

 0YL , ALA
R4B

wwPDB Information

Atom count

75 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-04

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned