Chemical Components in the PDB

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51U : Summary

Code

51U

One-letter code

X

Molecule name

D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide
OpenEye OEToolkits 1.7.0 (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide

Formula

C22 H27 N3 O2

Formal charge

0

Molecular weight

365.469 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1cccc(c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
SMILES CACTVS 3.370 Cc1cccc(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3)c1
SMILES OpenEye OEToolkits 1.7.0 Cc1cccc(c1)CNC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N
Canonical SMILES CACTVS 3.370 Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3)c1
Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1cccc(c1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N

IUPAC InChI

InChI=1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/t19-,20+/m1/s1

IUPAC InChI key

CHKWABXWPATIIG-UXHICEINSA-N

Has sub-components

 PRO
51U

wwPDB Information

Atom count

54 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-12-18

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned