BioLiP

PDB

BioLiP

PDB CCD ID:

51Y

Number of entries in BioLiP:

Chemical formula:

C14 H17 Cl N2 O

InChI:

InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14-/m1/s1

InChIKey:

CXFSVKGROITHRY-TZMCWYRMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1c(ccc(c1Cl)C#N)N[C@@H]2CCC[C@@]2(C)O
CACTVS 3.385	Cc1c(Cl)c(ccc1N[CH]2CCC[C]2(C)O)C#N
CACTVS 3.385	Cc1c(Cl)c(ccc1N[C@@H]2CCC[C@@]2(C)O)C#N
ACDLabs 12.01	c1c(c(C)c(c(c1)C#N)Cl)NC2CCCC2(O)C
OpenEye OEToolkits 1.9.2	Cc1c(ccc(c1Cl)C#N)NC2CCCC2(C)O

Name:

2-chloro-4-{[(1R,2R)-2-hydroxy-2-methylcyclopentyl]amino}-3-methylbenzonitrile

ChEMBL:

CHEMBL3764185

ZINC:

ZINC000145331839

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).