Chemical Components in the PDB

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VPF : Summary

Code

VPF

One-letter code

X

Molecule name

N-(3-carboxypropanoyl)-L-valyl-N-[(1S)-2-phenyl-1-phosphonoethyl]-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-carboxypropanoyl)-L-valyl-N-[(1S)-2-phenyl-1-phosphonoethyl]-L-prolinamide
OpenEye OEToolkits 1.7.6 4-[[(2S)-3-methyl-1-oxidanylidene-1-[(2S)-2-[[(1S)-2-phenyl-1-phosphono-ethyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-4-oxidanylidene-butanoic acid

Formula

C22 H32 N3 O8 P

Formal charge

0

Molecular weight

497.479 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(Cc1ccccc1)P(=O)(O)O)C2N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC2
SMILES CACTVS 3.370 CC(C)[CH](NC(=O)CCC(O)=O)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 CC(C)C(C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)P(=O)(O)O)NC(=O)CCC(=O)O
Canonical SMILES CACTVS 3.370 CC(C)[C@H](NC(=O)CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc2ccccc2)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc2ccccc2)P(=O)(O)O)NC(=O)CCC(=O)O

IUPAC InChI

InChI=1S/C22H32N3O8P/c1-14(2)20(23-17(26)10-11-19(27)28)22(30)25-12-6-9-16(25)21(29)24-18(34(31,32)33)13-15-7-4-3-5-8-15/h3-5,7-8,14,16,18,20H,6,9-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)(H2,31,32,33)/t16-,18-,20-/m0/s1

IUPAC InChI key

KPGFVOVOBVGIMY-QRFRQXIXSA-N
VPF

wwPDB Information

Atom count

66 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-02-10

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned