BioLiP

PDB

BioLiP

PDB CCD ID:

L25

Number of entries in BioLiP:

Chemical formula:

C22 H27 N3 O6 S

InChI:

InChI=1S/C22H27N3O6S/c1-14-20-16(5-3-4-6-18(20)26)21(23-14)22(27)24-17-13-15(7-8-19(17)30-2)32(28,29)25-9-11-31-12-10-25/h7-8,13,23H,3-6,9-12H2,1-2H3,(H,24,27)

InChIKey:

DDHSJBNVVYBOFE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c2c(c([nH]1)C(=O)Nc3cc(ccc3OC)S(=O)(=O)N4CCOCC4)CCCCC2=O
CACTVS 3.385	COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCOCC4

Name:

~{N}-(2-methoxy-5-morpholin-4-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide

ChEMBL:

CHEMBL4762147

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).