BioLiP

PDB

BioLiP

PDB CCD ID:

KVF

Number of entries in BioLiP:

Chemical formula:

C15 H16 Cl N3 O

InChI:

InChI=1S/C15H16ClN3O/c1-3-13(11-5-4-6-12(16)7-11)15(20)19-14-9-18-17-8-10(14)2/h4-9,13H,3H2,1-2H3,(H,17,19,20)/t13-/m0/s1

InChIKey:

AATSBPIJUYIMKX-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH](C(=O)Nc1cnncc1C)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.7	CC[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnncc2C
OpenEye OEToolkits 2.0.7	CCC(c1cccc(c1)Cl)C(=O)Nc2cnncc2C
ACDLabs 12.01	Cc1cnncc1NC(=O)C(CC)c1cccc(Cl)c1
CACTVS 3.385	CC[C@H](C(=O)Nc1cnncc1C)c2cccc(Cl)c2

Name:

(2S)-2-(3-chlorophenyl)-N-(5-methylpyridazin-4-yl)butanamide

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).