BioLiP

PDB

BioLiP

PDB CCD ID:

KYC

Number of entries in BioLiP:

Chemical formula:

C16 H18 Cl N3 O

InChI:

InChI=1S/C16H18ClN3O/c1-11-7-8-18-10-14(11)19-16(21)15(20(2)3)12-5-4-6-13(17)9-12/h4-10,15H,1-3H3,(H,19,21)/t15-/m0/s1

InChIKey:

XRWOUNDNLXZKFZ-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)N(C)C
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)N(C)C
ACDLabs 12.01	O=C(Nc1cnccc1C)C(c1cccc(Cl)c1)N(C)C
CACTVS 3.385	CN(C)[CH](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
CACTVS 3.385	CN(C)[C@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2

Name:

(2S)-2-(3-chlorophenyl)-2-(dimethylamino)-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).