BioLiP

PDB

BioLiP

PDB CCD ID:

A1A0J

Number of entries in BioLiP:

Chemical formula:

C13 H13 N3 O3

InChI:

InChI=1S/C13H13N3O3/c1-15-8-4-2-3-5-9(8)16(13(15)19)10-6-7-11(17)14-12(10)18/h2-5,10H,6-7H2,1H3,(H,14,17,18)/t10-/m0/s1

InChIKey:

VFDZUWPTOYTMAL-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1c2ccccc2N(C1=O)[C@H]3CCC(=O)NC3=O
CACTVS 3.385	CN1C(=O)N([C@H]2CCC(=O)NC2=O)c3ccccc13
OpenEye OEToolkits 2.0.7	CN1c2ccccc2N(C1=O)C3CCC(=O)NC3=O
ACDLabs 12.01	O=C1NC(=O)CCC1N1c2ccccc2N(C)C1=O
CACTVS 3.385	CN1C(=O)N([CH]2CCC(=O)NC2=O)c3ccccc13

Name:

(3S)-3-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-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).