BioLiP

PDB

BioLiP

PDB CCD ID:

0GX

Number of entries in BioLiP:

Chemical formula:

C23 H28 Br F N2 O2 S

InChI:

InChI=1S/C23H28BrFN2O2S/c1-3-8-29-23-20(24)13(2)21(30-23)22(28)27-16-5-6-17(27)11-15(10-16)18-9-14(12-26)4-7-19(18)25/h4,7,9,15-17H,3,5-6,8,10-12,26H2,1-2H3/t15-,16-,17+

InChIKey:

SZKGHXMOYDKXPX-OSYLJGHBSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc1ccc(cc1C3CC4N(C(=O)c2sc(OCCC)c(Br)c2C)C(C3)CC4)CN
OpenEye OEToolkits 1.7.6	CCCOc1c(c(c(s1)C(=O)N2[C@@H]3CC[C@H]2CC(C3)c4cc(ccc4F)CN)C)Br
CACTVS 3.370	CCCOc1sc(c(C)c1Br)C(=O)N2[CH]3CC[CH]2CC(C3)c4cc(CN)ccc4F
OpenEye OEToolkits 1.7.6	CCCOc1c(c(c(s1)C(=O)N2C3CCC2CC(C3)c4cc(ccc4F)CN)C)Br
CACTVS 3.370	CCCOc1sc(c(C)c1Br)C(=O)N2[C@@H]3CC[C@H]2CC(C3)c4cc(CN)ccc4F

Name:

{(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicyclo[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2-yl)methanone

ZINC:

ZINC000263621066

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).