BioLiP

PDB

BioLiP

PDB CCD ID:

UC4

Number of entries in BioLiP:

Chemical formula:

C16 H18 Cl N O4 S

InChI:

InChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)

InChIKey:

FMQGUMRNTBJHEA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)OC(=O)c1cc(NC(=O)C2=C(C)OCCS2)ccc1Cl
ACDLabs 10.04	O=C(C=1SCCOC=1C)Nc2cc(C(=O)OC(C)C)c(Cl)cc2
OpenEye OEToolkits 1.5.0	CC1=C(SCCO1)C(=O)Nc2ccc(c(c2)C(=O)OC(C)C)Cl

Name:

1-METHYL ETHYL 1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,4-OXATHIIN-3-YL)CARBONYL]AMINO]BENZOATE;
UC84

ChEMBL:

CHEMBL190729

DrugBank:

DB08682

ZINC:

ZINC000001492540

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).