BioLiP

PDB

BioLiP

PDB CCD ID:

A1B2T

Number of entries in BioLiP:

Chemical formula:

C12 H19 N5 O2 S

InChI:

InChI=1S/C12H19N5O2S/c1-16-7-9(20-2)11(15-16)14-12(19)17-5-3-4-8(6-17)10(13)18/h7-8H,3-6H2,1-2H3,(H2,13,18)(H,14,15,19)/t8-/m0/s1

InChIKey:

XJTLXYFPHTXJQS-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1cc(c(n1)NC(=O)N2CCCC(C2)C(=O)N)SC
OpenEye OEToolkits 3.1.0.0	Cn1cc(c(n1)NC(=O)N2CCC[C@@H](C2)C(=O)N)SC
ACDLabs 14.52	O=C(Nc1nn(C)cc1SC)N1CCCC(C1)C(N)=O
CACTVS 3.385	CSc1cn(C)nc1NC(=O)N2CCC[CH](C2)C(N)=O
CACTVS 3.385	CSc1cn(C)nc1NC(=O)N2CCC[C@@H](C2)C(N)=O

Name:

(3S)-N~1~-[1-methyl-4-(methylsulfanyl)-1H-pyrazol-3-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).