BioLiP

PDB

BioLiP

PDB CCD ID:

ICX

Number of entries in BioLiP:

Chemical formula:

C23 H25 I N2 O4

InChI:

InChI=1S/C23H25IN2O4/c1-30-22(28)16-26-21(27)5-3-2-4-14-25-23(29)19-10-6-17(7-11-19)15-18-8-12-20(24)13-9-18/h4,6-14H,2-3,5,15-16H2,1H3,(H,25,29)(H,26,27)/b14-4-

InChIKey:

GJXNVOLPXGNHOU-CPSFFCFKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COC(=O)CNC(=O)CCCC=CNC(=O)c1ccc(cc1)Cc2ccc(cc2)I
CACTVS 3.341	COC(=O)CNC(=O)CCC\C=C/NC(=O)c1ccc(Cc2ccc(I)cc2)cc1
ACDLabs 10.04	Ic1ccc(cc1)Cc2ccc(C(=O)N\C=C/CCCC(=O)NCC(=O)OC)cc2
OpenEye OEToolkits 1.5.0	COC(=O)CNC(=O)CCC\C=C/NC(=O)c1ccc(cc1)Cc2ccc(cc2)I
CACTVS 3.341	COC(=O)CNC(=O)CCCC=CNC(=O)c1ccc(Cc2ccc(I)cc2)cc1

Name:

methyl N-[(5Z)-6-({[4-(4-iodobenzyl)phenyl]carbonyl}amino)hex-5-enoyl]glycinate

ChEMBL:

CHEMBL520875

ZINC:

ZINC000040424060

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).