BioLiP

PDB

BioLiP

PDB CCD ID:

OB6

Number of entries in BioLiP:

Chemical formula:

C26 H24 Cl N O5 S

InChI:

InChI=1S/C26H24ClNO5S/c1-2-28(19-9-7-18(27)8-10-19)34(31,32)23-15-22-24(16-3-11-20(29)12-4-16)25(26(23)33-22)17-5-13-21(30)14-6-17/h3-14,22-23,26,29-30H,2,15H2,1H3/t22-,23+,26+/m0/s1

InChIKey:

NQOVQKVPQWLWNF-PPJWLVRDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCN(c1ccc(cc1)Cl)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)O)c5ccc(cc5)O
CACTVS 3.385	CCN(c1ccc(Cl)cc1)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5
ACDLabs 12.01	c1(ccc(cc1)C=2C4CC(C(C=2c3ccc(cc3)O)O4)S(=O)(N(c5ccc(cc5)Cl)CC)=O)O
OpenEye OEToolkits 1.9.2	CCN(c1ccc(cc1)Cl)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)O)c5ccc(cc5)O
CACTVS 3.385	CCN(c1ccc(Cl)cc1)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(O)cc5

Name:

(1S,2R,4S)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

ZINC:

ZINC000584905640

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).