BioLiP

PDB

BioLiP

PDB CCD ID:

A1B3Y

Number of entries in BioLiP:

Chemical formula:

C15 H18 N4 O2

InChI:

InChI=1S/C15H18N4O2/c1-18-13-6-10(2-3-11(13)7-17-18)8-19-9-12(15(16)21)4-5-14(19)20/h2-3,6-7,12H,4-5,8-9H2,1H3,(H2,16,21)/t12-/m0/s1

InChIKey:

ICAOAIIRHBCCAZ-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cn1c2cc(ccc2cn1)CN3CC(CCC3=O)C(=O)N
CACTVS 3.385	Cn1ncc2ccc(CN3C[CH](CCC3=O)C(N)=O)cc12
OpenEye OEToolkits 3.1.0.0	Cn1c2cc(ccc2cn1)CN3C[C@H](CCC3=O)C(=O)N
CACTVS 3.385	Cn1ncc2ccc(CN3C[C@H](CCC3=O)C(N)=O)cc12
ACDLabs 14.52	NC(=O)C1CCC(=O)N(C1)Cc1ccc2cnn(C)c2c1

Name:

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