BioLiP

PDB

BioLiP

PDB CCD ID:

F6I

Number of entries in BioLiP:

Chemical formula:

C18 H15 F3 N6 O3 S

InChI:

InChI=1S/C18H15F3N6O3S/c19-18(20,21)12-5-3-6-13(8-12)31(29,30)27-9-11-4-1-2-7-14(11)15(10-27)16(28)22-17-23-25-26-24-17/h1-8,15H,9-10H2,(H2,22,23,24,25,26,28)/t15-/m1/s1

InChIKey:

HRYBICGLAWEIFK-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CN(C[C@H]2C(=O)Nc3[nH]nnn3)S(=O)(=O)c4cccc(c4)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)CN(CC2C(=O)Nc3[nH]nnn3)S(=O)(=O)c4cccc(c4)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1cccc(c1)[S](=O)(=O)N2C[C@@H](C(=O)Nc3[nH]nnn3)c4ccccc4C2
ACDLabs 12.01	O=C(Nc1nnn[NH]1)C1CN(Cc2ccccc12)S(=O)(=O)c1cc(ccc1)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1cccc(c1)[S](=O)(=O)N2C[CH](C(=O)Nc3[nH]nnn3)c4ccccc4C2

Name:

(4S)-N-(1H-tetrazol-5-yl)-2-[3-(trifluoromethyl)benzene-1-sulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

ZINC:

ZINC000621478211

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).