BioLiP

PDB

BioLiP

PDB CCD ID:

A1BEP

Number of entries in BioLiP:

Chemical formula:

C18 H23 N5 O2

InChI:

InChI=1S/C18H23N5O2/c1-23-15-10-12(20-11-6-8-19-9-7-11)2-3-13(15)17(22-23)14-4-5-16(24)21-18(14)25/h2-3,10-11,14,19-20H,4-9H2,1H3,(H,21,24,25)/t14-/m1/s1

InChIKey:

DLGVDMLBTJKEOF-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc([C@H]2CCC(=O)NC2=O)c3ccc(NC4CCNCC4)cc13
CACTVS 3.385	Cn1nc([CH]2CCC(=O)NC2=O)c3ccc(NC4CCNCC4)cc13
OpenEye OEToolkits 3.1.0.0	Cn1c2cc(ccc2c(n1)C3CCC(=O)NC3=O)NC4CCNCC4
ACDLabs 14.52	O=C1NC(=O)CCC1c1nn(C)c2cc(ccc21)NC1CCNCC1
OpenEye OEToolkits 3.1.0.0	Cn1c2cc(ccc2c(n1)[C@H]3CCC(=O)NC3=O)NC4CCNCC4

Name:

(3R)-3-{1-methyl-6-[(piperidin-4-yl)amino]-1H-indazol-3-yl}piperidine-2,6-dione

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).