BioLiP

PDB

BioLiP

PDB CCD ID:

462

Number of entries in BioLiP:

Chemical formula:

C22 H22 Cl N3 O2 S

InChI:

InChI=1S/C22H22ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)18-13-29-21(16-5-3-4-6-19(16)23)17(18)12-20(27)26-22(24)25/h3-10,13H,2,11-12H2,1H3,(H4,24,25,26,27)

InChIKey:

VZSMTBLDWPKVRW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]N=C(N)NC(=O)Cc1c(csc1c2ccccc2Cl)c3ccc(cc3)OCCC
OpenEye OEToolkits 1.5.0	[H]/N=C(\N)/NC(=O)Cc1c(csc1c2ccccc2Cl)c3ccc(cc3)OCCC
CACTVS 3.341	CCCOc1ccc(cc1)c2csc(c2CC(=O)NC(N)=N)c3ccccc3Cl
ACDLabs 10.04	Clc3ccccc3c2scc(c1ccc(OCCC)cc1)c2CC(=O)NC(=[N@H])N

Name:

N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide

ChEMBL:

CHEMBL391087

DrugBank:

DB07089

ZINC:

ZINC000028826084

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).