BioLiP

PDB

BioLiP

PDB CCD ID:

C7B

Number of entries in BioLiP:

Chemical formula:

C22 H24 Cl2 N2 O4

InChI:

InChI=1S/C22H24Cl2N2O4/c23-15-1-9-19(10-2-15)29-13-21(27)25-17-5-7-18(8-6-17)26-22(28)14-30-20-11-3-16(24)4-12-20/h1-4,9-12,17-18H,5-8,13-14H2,(H,25,27)(H,26,28)/t17-,18-

InChIKey:

HJGMCDHQPXTGAV-IYARVYRRSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Clc1ccc(OCC(=O)N[C@H]2CC[C@@H](CC2)NC(=O)COc3ccc(Cl)cc3)cc1
OpenEye OEToolkits 2.0.6	c1cc(ccc1OCC(=O)NC2CCC(CC2)NC(=O)COc3ccc(cc3)Cl)Cl
CACTVS 3.385	Clc1ccc(OCC(=O)N[CH]2CC[CH](CC2)NC(=O)COc3ccc(Cl)cc3)cc1

Name:

2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide;
ISRIB

ChEMBL:

CHEMBL4303573

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).