BioLiP

PDB

BioLiP

PDB CCD ID:

WQ9

Number of entries in BioLiP:

Chemical formula:

C15 H17 Br Cl F N2 O3 S

InChI:

InChI=1S/C15H17BrClFN2O3S/c16-12-2-1-11(7-13(12)18)24(22,23)20-6-4-15(10-20)3-5-19(9-15)14(21)8-17/h1-2,7H,3-6,8-10H2/t15-/m1/s1

InChIKey:

RVTGGWFEHOZRDJ-OAHLLOKOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1cc(ccc1Br)[S](=O)(=O)N2CC[C]3(CCN(C3)C(=O)CCl)C2
CACTVS 3.385	Fc1cc(ccc1Br)[S](=O)(=O)N2CC[C@@]3(CCN(C3)C(=O)CCl)C2
OpenEye OEToolkits 2.0.7	c1cc(c(cc1S(=O)(=O)N2CCC3(C2)CCN(C3)C(=O)CCl)F)Br
OpenEye OEToolkits 2.0.7	c1cc(c(cc1S(=O)(=O)N2CC[C@]3(C2)CCN(C3)C(=O)CCl)F)Br

Name:

1-[(5~{R})-2-(4-bromanyl-3-fluoranyl-phenyl)sulfonyl-2,7-diazaspiro[4.4]nonan-7-yl]-2-chloranyl-ethanone

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).