BioLiP

PDB

BioLiP

PDB CCD ID:

MWX

Number of entries in BioLiP:

Chemical formula:

C20 H21 N3 O4

InChI:

InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)/t15-,16-/m0/s1

InChIKey:

IKZACQMAVUIGPY-HOTGVXAUSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N=C(N)c1ccc(cc1)c1ccc(cc1)OCC1CC(CC(=O)O)C(=O)N1
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1ccc(cc1)c2ccc(cc2)OC[C@@H]3C[C@H](C(=O)N3)CC(=O)O)/N
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2ccc(cc2)OCC3CC(C(=O)N3)CC(=O)O)C(=N)N
CACTVS 3.385	NC(=N)c1ccc(cc1)c2ccc(OC[CH]3C[CH](CC(O)=O)C(=O)N3)cc2
CACTVS 3.385	NC(=N)c1ccc(cc1)c2ccc(OC[C@@H]3C[C@@H](CC(O)=O)C(=O)N3)cc2

Name:

Fradafiban;
[(3S,5S)-5-{[(4'-carbamimidoyl[1,1'-biphenyl]-4-yl)oxy]methyl}-2-oxopyrrolidin-3-yl]acetic acid

ChEMBL:

CHEMBL3085474

DrugBank:

DB06472

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).