BioLiP

PDB

BioLiP

PDB CCD ID:

XGX

Number of entries in BioLiP:

Chemical formula:

C28 H28 N4 O4

InChI:

InChI=1S/C28H28N4O4/c1-4-17-5-11-21(23(13-17)27(34)32-20-9-6-18(7-10-20)25(29)30)22-12-8-19(14-24(22)28(35)36)26(33)31-15-16(2)3/h4-14,16H,1,15H2,2-3H3,(H3,29,30)(H,31,33)(H,32,34)(H,35,36)

InChIKey:

FCTCJAGJUHHZDO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)CNC(=O)c1ccc(c(c1)C(=O)O)c2ccc(cc2C(=O)Nc3ccc(cc3)C(=N)N)C=C
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1ccc(cc1)NC(=O)c2cc(ccc2c3ccc(cc3C(=O)O)C(=O)NCC(C)C)C=C)/N
CACTVS 3.385	CC(C)CNC(=O)c1ccc(c(c1)C(O)=O)c2ccc(C=C)cc2C(=O)Nc3ccc(cc3)C(N)=N
ACDLabs 12.01	O=C(Nc1ccc(cc1)C(=N)N)c1cc(C=C)ccc1c1ccc(cc1C(=O)O)C(=O)NCC(C)C

Name:

(1P)-2'-[(4-carbamimidoylphenyl)carbamoyl]-4'-ethenyl-4-[(2-methylpropyl)carbamoyl][1,1'-biphenyl]-2-carboxylic acid;
BCX2627

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).