BioLiP

PDB

BioLiP

PDB CCD ID:

A1B2D

Number of entries in BioLiP:

Chemical formula:

C15 H22 N4 O2

InChI:

InChI=1S/C15H22N4O2/c1-18-9-12-11(5-2-6-13(12)17-18)15(21)19-7-3-4-10(8-19)14(16)20/h9-11H,2-8H2,1H3,(H2,16,20)/t10-,11+/m0/s1

InChIKey:

BUOYLGKYMMYMLX-WDEREUQCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1cc2c(n1)CCCC2C(=O)N3CCCC(C3)C(=O)N
CACTVS 3.385	Cn1cc2[CH](CCCc2n1)C(=O)N3CCC[CH](C3)C(N)=O
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)C1CCCc2nn(C)cc12
OpenEye OEToolkits 3.1.0.0	Cn1cc2c(n1)CCC[C@@H]2C(=O)N3CCC[C@@H](C3)C(=O)N
CACTVS 3.385	Cn1cc2[C@H](CCCc2n1)C(=O)N3CCC[C@@H](C3)C(N)=O

Name:

(3S)-1-[(4R)-2-methyl-4,5,6,7-tetrahydro-2H-indazole-4-carbonyl]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).