BioLiP

PDB

BioLiP

PDB CCD ID:

A1B25

Number of entries in BioLiP:

Chemical formula:

C13 H21 N5 O2 S

InChI:

InChI=1S/C13H21N5O2S/c1-8-10(12(21-3)17(2)16-8)15-13(20)18-6-4-5-9(7-18)11(14)19/h9H,4-7H2,1-3H3,(H2,14,19)(H,15,20)/t9-/m0/s1

InChIKey:

FQKAQMHJXGTAAH-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1n(C)nc(C)c1NC(=O)N2CCC[C@@H](C2)C(N)=O
OpenEye OEToolkits 3.1.0.0	Cc1c(c(n(n1)C)SC)NC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	CSc1n(C)nc(C)c1NC(=O)N2CCC[CH](C2)C(N)=O
ACDLabs 14.52	Cc1nn(C)c(SC)c1NC(=O)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	Cc1c(c(n(n1)C)SC)NC(=O)N2CCC[C@@H](C2)C(=O)N

Name:

(3S)-N~1~-[1,3-dimethyl-5-(methylsulfanyl)-1H-pyrazol-4-yl]piperidine-1,3-dicarboxamide

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).