Chemical Components in the PDB

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58G : Summary

Code

58G

One-letter code

X

Molecule name

6-{[(1R,3S)-3-phenylcyclopentyl]amino}pyridine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{[(1R,3S)-3-phenylcyclopentyl]amino}pyridine-3-carboxamide
OpenEye OEToolkits 1.9.2 6-[[(1R,3S)-3-phenylcyclopentyl]amino]pyridine-3-carboxamide

Formula

C17 H19 N3 O

Formal charge

0

Molecular weight

281.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(cc1)C2CCC(C2)Nc3ccc(cn3)C(N)=O
SMILES CACTVS 3.385 NC(=O)c1ccc(N[CH]2CC[CH](C2)c3ccccc3)nc1
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)C2CCC(C2)Nc3ccc(cn3)C(=O)N
Canonical SMILES CACTVS 3.385 NC(=O)c1ccc(N[C@@H]2CC[C@@H](C2)c3ccccc3)nc1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)[C@H]2CC[C@H](C2)Nc3ccc(cn3)C(=O)N

IUPAC InChI

InChI=1S/C17H19N3O/c18-17(21)14-7-9-16(19-11-14)20-15-8-6-13(10-15)12-4-2-1-3-5-12/h1-5,7,9,11,13,15H,6,8,10H2,(H2,18,21)(H,19,20)/t13-,15+/m0/s1

IUPAC InChI key

JBSAILAEEJVXKB-DZGCQCFKSA-N
58G

wwPDB Information

Atom count

40 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-08-20

Last modified at

2016-08-24

Status

Released

Obsoleted

Not Assigned