BioLiP

PDB

BioLiP

PDB CCD ID:

K02

Number of entries in BioLiP:

Chemical formula:

C19 H24 N2 O2 S2

InChI:

InChI=1S/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)/t12-/m1/s1

InChIKey:

UQKSYQYWUHUIEH-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CC[C@@H](C)Cc13
ACDLabs 10.04	O=C(c1c3c(sc1NC(=O)c2sccc2)CCC(C3)C)N(CC)CC
CACTVS 3.341	CCN(CC)C(=O)c1c(NC(=O)c2sccc2)sc3CC[CH](C)Cc13
OpenEye OEToolkits 1.5.0	CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CCC(C2)C
OpenEye OEToolkits 1.5.0	CCN(CC)C(=O)c1c2c(sc1NC(=O)c3cccs3)CC[C@H](C2)C

Name:

(5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPHEN-2-YLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE

DrugBank:

DB08033

ZINC:

ZINC000016052555

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).