BioLiP

PDB

BioLiP

PDB CCD ID:

UC3

Number of entries in BioLiP:

Chemical formula:

C14 H18 Cl N O3 S

InChI:

InChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)

InChIKey:

AXTNFJKQZPETJA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)OC(=S)Nc1ccc(Cl)c(c1)C(=O)OC(C)C
ACDLabs 10.04	O=C(OC(C)C)c1cc(ccc1Cl)NC(=S)OC(C)C
OpenEye OEToolkits 1.5.0	CC(C)OC(=O)c1cc(ccc1Cl)NC(=S)OC(C)C

Name:

1-METHYL ETHYL 2-CHLORO-5-[[[(1-METHYLETHOXY)THIOOXO]METHYL]AMINO]-BENZOATE;
UC38

ChEMBL:

CHEMBL440510

DrugBank:

DB08681

ZINC:

ZINC000003870524

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).