BioLiP

PDB

BioLiP

PDB CCD ID:

INU

Number of entries in BioLiP:

Chemical formula:

C27 H29 N O5 S

InChI:

InChI=1S/C27H29NO5S/c29-26-22-13-6-1-2-7-14-23(22)33-27(30)25(26)24(18-15-16-18)19-9-8-10-20(17-19)28-34(31,32)21-11-4-3-5-12-21/h3-5,8-12,17-18,24,28-29H,1-2,6-7,13-16H2/t24-/m0/s1

InChIKey:

GDRNWAKVNIROCG-DEOSSOPVSA-N

SMILES:

Software	SMILES
CACTVS 3.341	OC1=C([CH](C2CC2)c3cccc(N[S](=O)(=O)c4ccccc4)c3)C(=O)OC5=C1CCCCCC5
CACTVS 3.341	OC1=C([C@@H](C2CC2)c3cccc(N[S](=O)(=O)c4ccccc4)c3)C(=O)OC5=C1CCCCCC5
ACDLabs 10.04	O=S(=O)(c1ccccc1)Nc2cccc(c2)C(C3=C(O)C4=C(OC3=O)CCCCCC4)C5CC5
OpenEye OEToolkits 1.5.0	c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)[C@H](C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

Name:

N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHYDRO-2-OXO-2H-CYCLOOCTA[B]PYRAN-3-YL)METHYL)PHENYLBENZENSULFONAMIDE

DrugBank:

DB02033

ZINC:

ZINC000003815654

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).