BioLiP

PDB

BioLiP

PDB CCD ID:

A1LWR

Number of entries in BioLiP:

Chemical formula:

C23 H21 N3 O6

InChI:

InChI=1S/C23H21N3O6/c1-13-15(22(29)20-18(27)8-5-9-19(20)28)10-11-17-21(13)25(23(30)24(17)2)12-14-6-3-4-7-16(14)26(31)32/h3-4,6-7,10-11,27H,5,8-9,12H2,1-2H3

InChIKey:

DRLROISZNNCBFZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(Cc2ccccc2[N+]([O-])=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
OpenEye OEToolkits 2.0.7	Cc1c(ccc2c1N(C(=O)N2C)Cc3ccccc3[N+](=O)[O-])C(=O)C4=C(CCCC4=O)O

Name:

1,4-dimethyl-3-[(2-nitrophenyl)methyl]-5-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-benzimidazol-2-one

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).