BioLiP

PDB

BioLiP

PDB CCD ID:

A1BPY

Number of entries in BioLiP:

Chemical formula:

C18 H20 Cl2 N4 O2

InChI:

InChI=1S/C18H20Cl2N4O2/c1-23-16(8-17(25)24-4-2-3-11(10-24)18(21)26)15(9-22-23)12-5-13(19)7-14(20)6-12/h5-7,9,11H,2-4,8,10H2,1H3,(H2,21,26)/t11-/m0/s1

InChIKey:

CSGCLFRVJTXKQJ-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1c(c(cn1)c2cc(cc(c2)Cl)Cl)CC(=O)N3CCCC(C3)C(=O)N
CACTVS 3.385	Cn1ncc(c2cc(Cl)cc(Cl)c2)c1CC(=O)N3CCC[C@@H](C3)C(N)=O
OpenEye OEToolkits 3.1.0.0	Cn1c(c(cn1)c2cc(cc(c2)Cl)Cl)CC(=O)N3CCC[C@@H](C3)C(=O)N
CACTVS 3.385	Cn1ncc(c2cc(Cl)cc(Cl)c2)c1CC(=O)N3CCC[CH](C3)C(N)=O
ACDLabs 14.52	Cn1ncc(c2cc(Cl)cc(Cl)c2)c1CC(=O)N1CCCC(C1)C(N)=O

Name:

(3S)-1-{[4-(3,5-dichlorophenyl)-1-methyl-1H-pyrazol-5-yl]acetyl}piperidine-3-carboxamide

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).