BioLiP

PDB

BioLiP

PDB CCD ID:

FE7

Number of entries in BioLiP:

Chemical formula:

C29 H32 N4 O3 S

InChI:

InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,30,32H,2,4,7-8,17-18,20H2,1H3,(H,31,34)/b28-27-

InChIKey:

GLDSKRNGVVYJAB-DQSJHHFOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCS(=O)(=O)Nc1ccc2c(c1)C(=C(c3ccccc3)Nc4ccc(cc4)CN5CCCCC5)C(=O)N2
ACDLabs 12.01	c\15c(NC(=O)C/1=C(\c2ccccc2)Nc3ccc(cc3)CN4CCCCC4)ccc(c5)NS(CC)(=O)=O
CACTVS 3.385	CC[S](=O)(=O)Nc1ccc2NC(=O)C(=C(Nc3ccc(CN4CCCCC4)cc3)c5ccccc5)c2c1
CACTVS 3.385	CC[S](=O)(=O)Nc1ccc2NC(=O)C(=C(Nc3ccc(CN4CCCCC4)cc3)/c5ccccc5)/c2c1
OpenEye OEToolkits 2.0.6	CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(\c3ccccc3)/Nc4ccc(cc4)CN5CCCCC5)/C(=O)N2

Name:

N-{(3Z)-2-oxo-3-[phenyl({4-[(piperidin-1-yl)methyl]phenyl}amino)methylidene]-2,3-dihydro-1H-indol-5-yl}ethanesulfonamide

ChEMBL:

CHEMBL514409

ZINC:

ZINC000003944221

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).