Chemical Components in the PDB

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BIR : Summary

Code

BIR

One-letter code

X

Molecule name

N-[3-[(1-AMINOETHYL)(HYDROXY)PHOSPHORYL]-2-(1,1'-BIPHENYL-4-YLMETHYL)PROPANOYL]ALANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2S)-3-[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]-2-(biphenyl-4-ylmethyl)propanoyl]-L-alanine
OpenEye OEToolkits 1.5.0 (2S)-2-[[(2S)-2-[[[(1R)-1-aminoethyl]-hydroxy-phosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

Formula

C21 H27 N2 O5 P

Formal charge

0

Molecular weight

418.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(NC(=O)C(CP(=O)(O)C(N)C)Cc1ccc(cc1)c2ccccc2)C
SMILES CACTVS 3.341 C[CH](N)[P](O)(=O)C[CH](Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](C)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)c2ccccc2)CP(=O)(C(C)N)O
Canonical SMILES CACTVS 3.341 C[C@H](N)[P@](O)(=O)C[C@@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](C)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)c2ccccc2)C[P@@](=O)([C@H](C)N)O

IUPAC InChI

InChI=1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19+/m0/s1

IUPAC InChI key

CWJPVKSBGVPXRD-QMTMVMCOSA-N
BIR

wwPDB Information

Atom count

56 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-11-06

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned