BioLiP

PDB

BioLiP

PDB CCD ID:

71P

Number of entries in BioLiP:

Chemical formula:

C22 H25 N O5 S

InChI:

InChI=1S/C22H25NO5S/c1-12(24)23-16-8-6-13-10-18(26-2)21(27-3)22(28-4)20(13)14-7-9-19(29-5)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m1/s1

InChIKey:

CMEGANPVAXDBPL-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2CC[C@@H](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC
OpenEye OEToolkits 2.0.5	CC(=O)NC1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
CACTVS 3.385	COc1cc2CC[CH](NC(C)=O)C3=CC(=O)C(=CC=C3c2c(OC)c1OC)SC
OpenEye OEToolkits 2.0.5	CC(=O)N[C@@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC

Name:

~{N}-[(7~{R})-1,2,3-trimethoxy-10-methylsulfanyl-9-oxidanylidene-6,7-dihydro-5~{H}-benzo[a]heptalen-7-yl]ethanamide

ChEMBL:

CHEMBL262394

ZINC:

ZINC000001731696

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).