Chemical Components in the PDB

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64U : Summary

Code

64U

One-letter code

X

Molecule name

3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide

Synonyms

(2S)-1-((2R)-2-amino-3-cyclohexyl-propanoyl)-N-((3-chlorophenyl)methyl)pyrrolidine-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
OpenEye OEToolkits 1.7.0 (2S)-1-[(2R)-2-azanyl-3-cyclohexyl-propanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

Formula

C21 H30 Cl N3 O2

Formal charge

0

Molecular weight

391.935 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(N)CC2CCCCC2)CCC3
SMILES CACTVS 3.370 N[CH](CC1CCCCC1)C(=O)N2CCC[CH]2C(=O)NCc3cccc(Cl)c3
SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)Cl)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)N
Canonical SMILES CACTVS 3.370 N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3
Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(cc(c1)Cl)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N

IUPAC InChI

InChI=1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1

IUPAC InChI key

JGFCNVHEEMBVJG-MOPGFXCFSA-N
64U

wwPDB Information

Atom count

57 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-07-23

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned