BioLiP

PDB

BioLiP

PDB CCD ID:

A1BQL

Number of entries in BioLiP:

Chemical formula:

C15 H18 N4 O2

InChI:

InChI=1S/C15H18N4O2/c1-18-13-5-3-2-4-11(13)12(17-18)9-19-8-10(15(16)21)6-7-14(19)20/h2-5,10H,6-9H2,1H3,(H2,16,21)/t10-/m0/s1

InChIKey:

UHXKXPHIDBJBOP-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(CN2C[C@H](CCC2=O)C(N)=O)c3ccccc13
OpenEye OEToolkits 3.1.0.0	Cn1c2ccccc2c(n1)CN3CC(CCC3=O)C(=O)N
CACTVS 3.385	Cn1nc(CN2C[CH](CCC2=O)C(N)=O)c3ccccc13
ACDLabs 14.52	NC(=O)C1CCC(=O)N(C1)Cc1nn(C)c2ccccc21
OpenEye OEToolkits 3.1.0.0	Cn1c2ccccc2c(n1)CN3C[C@H](CCC3=O)C(=O)N

Name:

(3S)-1-[(1-methyl-1H-indazol-3-yl)methyl]-6-oxopiperidine-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).