BioLiP

PDB

BioLiP

PDB CCD ID:

ODX

Number of entries in BioLiP:

Chemical formula:

C19 H22 Cl N3 O2

InChI:

InChI=1S/C19H22ClN3O2/c1-12-5-6-21-11-17(12)23-19(25)9-13-7-14(20)10-15(8-13)22-16-3-2-4-18(16)24/h5-8,10-11,16,18,22,24H,2-4,9H2,1H3,(H,23,25)/t16-,18-/m0/s1

InChIKey:

SXRYZSBUMPNSOT-WMZOPIPTSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[C@H]3CCC[C@@H]3O)c2
ACDLabs 12.01	O=C(Nc1cnccc1C)Cc1cc(NC2CCCC2O)cc(Cl)c1
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)NC3CCCC3O
CACTVS 3.385	Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[CH]3CCC[CH]3O)c2
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)N[C@H]3CCC[C@@H]3O

Name:

2-(3-chloro-5-{[(1S,2S)-2-hydroxycyclopentyl]amino}phenyl)-N-(4-methylpyridin-3-yl)acetamide

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).