BioLiP

PDB

BioLiP

PDB CCD ID:

O4O

Number of entries in BioLiP:

Chemical formula:

C22 H26 N2 O5

InChI:

InChI=1S/C22H26N2O5/c1-13-15(21(27)19-17(25)4-3-5-18(19)26)6-7-16-20(13)24(22(28)23(16)2)12-14-8-10-29-11-9-14/h6-7,14,25H,3-5,8-12H2,1-2H3

InChIKey:

ZOSHTHBGGSWZFP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C(=O)N(CC2CCOCC2)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
OpenEye OEToolkits 2.0.7	Cc1c(ccc2c1N(C(=O)N2C)CC3CCOCC3)C(=O)C4=C(CCCC4=O)O

Name:

1,4-dimethyl-3-(oxan-4-ylmethyl)-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).