BioLiP

PDB

BioLiP

PDB CCD ID:

L2N

Number of entries in BioLiP:

Chemical formula:

C23 H30 N4 O5 S

InChI:

InChI=1S/C23H30N4O5S/c1-15-21-17(6-4-5-7-19(21)28)22(24-15)23(29)25-18-14-16(8-9-20(18)32-3)33(30,31)27-12-10-26(2)11-13-27/h8-9,14,24H,4-7,10-13H2,1-3H3,(H,25,29)

InChIKey:

AFNYOROEWXANDC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c2c(c([nH]1)C(=O)Nc3cc(ccc3OC)S(=O)(=O)N4CCN(CC4)C)CCCCC2=O
CACTVS 3.385	COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCN(C)CC4

Name:

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

ChEMBL:

CHEMBL4762202

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).