BioLiP

PDB

BioLiP

PDB CCD ID:

3E7

Number of entries in BioLiP:

Chemical formula:

C28 H24 N2 O3 S

InChI:

InChI=1S/C28H24N2O3S/c1-2-25(21-10-4-3-5-11-21)29-28(31)23-15-16-26-22(19-23)17-18-30(26)34(32,33)27-14-8-12-20-9-6-7-13-24(20)27/h3-19,25H,2H2,1H3,(H,29,31)/t25-/m0/s1

InChIKey:

SEVOIRSEDVSYGP-VWLOTQADSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@H](NC(=O)c1ccc2n(ccc2c1)[S](=O)(=O)c3cccc4ccccc34)c5ccccc5
OpenEye OEToolkits 1.7.6	CCC(c1ccccc1)NC(=O)c2ccc3c(c2)ccn3S(=O)(=O)c4cccc5c4cccc5
CACTVS 3.385	CC[CH](NC(=O)c1ccc2n(ccc2c1)[S](=O)(=O)c3cccc4ccccc34)c5ccccc5
OpenEye OEToolkits 1.7.6	CC[C@@H](c1ccccc1)NC(=O)c2ccc3c(c2)ccn3S(=O)(=O)c4cccc5c4cccc5
ACDLabs 12.01	O=S(=O)(c2c1ccccc1ccc2)n4c3ccc(cc3cc4)C(=O)NC(c5ccccc5)CC

Name:

1-(naphthalen-1-ylsulfonyl)-N-[(1S)-1-phenylpropyl]-1H-indole-5-carboxamide

ChEMBL:

CHEMBL4466393

ZINC:

ZINC000206021539

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).