Chemical Components in the PDB

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P97 : Summary

Code

P97

One-letter code

X

Molecule name

D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide
OpenEye OEToolkits 1.7.2 (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(4-chloranylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide

Formula

C20 H23 Cl N4 O2

Formal charge

0

Molecular weight

386.875 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1c(Cl)ccnc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
SMILES CACTVS 3.370 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cnccc3Cl
SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cnccc3Cl)N
Canonical SMILES CACTVS 3.370 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cnccc3Cl
Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cnccc3Cl)N

IUPAC InChI

InChI=1S/C20H23ClN4O2/c21-16-8-9-23-12-15(16)13-24-19(26)18-7-4-10-25(18)20(27)17(22)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,17-18H,4,7,10-11,13,22H2,(H,24,26)/t17-,18+/m1/s1

IUPAC InChI key

ZRBVLANXQQYBLM-MSOLQXFVSA-N

Has sub-components

 DPN , NNU
P97

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-21

Last modified at

2012-06-15

Status

Released

Obsoleted

Not Assigned