BioLiP

PDB

BioLiP

PDB CCD ID:

CN2

Number of entries in BioLiP:

Chemical formula:

C22 H25 N O6 S

InChI:

InChI=1S/C22H25NO6S/c1-26-17-8-6-13-14(10-16(17)24)15(23-19(25)11-30)7-5-12-9-18(27-2)21(28-3)22(29-4)20(12)13/h6,8-10,15,30H,5,7,11H2,1-4H3,(H,23,25)/t15-/m0/s1

InChIKey:

TYDIWMTWTXFWSY-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COC1=CC=C2C(=CC1=O)[CH](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)CS
ACDLabs 10.04	O=C(NC3C1=CC(=O)C(OC)=CC=C1c2c(cc(OC)c(OC)c2OC)CC3)CS
OpenEye OEToolkits 1.5.0	COc1cc2c(c(c1OC)OC)C3=CC=C(C(=O)C=C3C(CC2)NC(=O)CS)OC
OpenEye OEToolkits 1.5.0	COc1cc2c(c(c1OC)OC)C3=CC=C(C(=O)C=C3[C@H](CC2)NC(=O)CS)OC
CACTVS 3.341	COC1=CC=C2C(=CC1=O)[C@H](CCc3cc(OC)c(OC)c(OC)c23)NC(=O)CS

Name:

2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE

DrugBank:

DB07574

ZINC:

ZINC000029124025

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).