BioLiP

PDB

BioLiP

PDB CCD ID:

UNI

Number of entries in BioLiP:

Chemical formula:

C28 H28 N2 O5 S

InChI:

InChI=1S/C28H28N2O5S/c29-17-18-10-14-22(15-11-18)36(33,34)30-21-7-5-6-20(16-21)25(19-12-13-19)26-27(31)23-8-3-1-2-4-9-24(23)35-28(26)32/h5-7,10-11,14-16,19,25,30-31H,1-4,8-9,12-13H2/t25-/m0/s1

InChIKey:

VCYQENLVFRTJIC-VWLOTQADSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)C#N)[C@H](C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O
CACTVS 3.341	OC1=C([CH](C2CC2)c3cccc(N[S](=O)(=O)c4ccc(cc4)C#N)c3)C(=O)OC5=C1CCCCCC5
CACTVS 3.341	OC1=C([C@@H](C2CC2)c3cccc(N[S](=O)(=O)c4ccc(cc4)C#N)c3)C(=O)OC5=C1CCCCCC5
ACDLabs 10.04	N#Cc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(C3=C(O)C4=C(OC3=O)CCCCCC4)C5CC5
OpenEye OEToolkits 1.5.0	c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)C#N)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

Name:

4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-2-OXO-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYL BENZENSULFONAMIDE

ZINC:

ZINC000003873405

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).