Chemical Components in the PDB

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Code

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One-letter code

X

Molecule name

N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE

Systematic names

ProgramVersionName
ACDLabs 10.04 (7R,8S)-8-benzyl-7-hydroxy-4,10-dioxo-1-phenyl-6-oxa-3,9-diaza-7-phosphatetradecan-14-oic acid 7-oxide
OpenEye OEToolkits 1.5.0 5-[[(1S)-1-[hydroxy-[2-oxo-2-(phenethylamino)ethoxy]phosphoryl]-2-phenyl-ethyl]amino]-5-oxo-pentanoic acid

Formula

C23 H29 N2 O7 P

Formal charge

0

Molecular weight

476.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCC(=O)NC(P(=O)(O)OCC(=O)NCCc1ccccc1)Cc2ccccc2
SMILES CACTVS 3.341 OC(=O)CCCC(=O)N[CH](Cc1ccccc1)[P](O)(=O)OCC(=O)NCCc2ccccc2
SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCNC(=O)COP(=O)(C(Cc2ccccc2)NC(=O)CCCC(=O)O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCNC(=O)CO[P@@](=O)([C@@H](Cc2ccccc2)NC(=O)CCCC(=O)O)O

IUPAC InChI

InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1

IUPAC InChI key

DKQZZKSBRCTCQU-QFIPXVFZSA-N
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wwPDB Information

Atom count

62 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-08-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned