BioLiP

PDB

BioLiP

PDB CCD ID:

8T8

Number of entries in BioLiP:

Chemical formula:

C20 H18 Br F3 N2 O

InChI:

InChI=1S/C20H18BrF3N2O/c21-13-6-4-12(5-7-13)11-25-17-3-1-2-16-15-9-8-14(27-20(22,23)24)10-18(15)26-19(16)17/h4-10,17,25-26H,1-3,11H2/t17-/m0/s1

InChIKey:

YDUCOWUNUQZJIA-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)Oc1ccc2c([nH]c3[CH](CCCc23)NCc4ccc(Br)cc4)c1
OpenEye OEToolkits 2.0.6	c1cc(ccc1CNC2CCCc3c2[nH]c4c3ccc(c4)OC(F)(F)F)Br
OpenEye OEToolkits 2.0.6	c1cc(ccc1CN[C@H]2CCCc3c2[nH]c4c3ccc(c4)OC(F)(F)F)Br
CACTVS 3.385	FC(F)(F)Oc1ccc2c([nH]c3[C@H](CCCc23)NCc4ccc(Br)cc4)c1

Name:

(1~{S})-~{N}-[(4-bromophenyl)methyl]-7-(trifluoromethyloxy)-2,3,4,9-tetrahydro-1~{H}-carbazol-1-amine

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).