BioLiP

PDB

BioLiP

PDB CCD ID:

A1C0H

Number of entries in BioLiP:

Chemical formula:

C20 H19 F5 N4 O2 S

InChI:

InChI=1S/C20H19F5N4O2S/c21-19(22)7-5-13-15(11-1-3-12(4-2-11)18(26)9-32(30,31)10-18)27-17(28-16(13)19)29-8-6-14(29)20(23,24)25/h1-4,14H,5-10,26H2/t14-/m1/s1

InChIKey:

VZPFIFNBXRYAFW-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1c2c3c(nc(n2)N4CC[C@@H]4C(F)(F)F)C(CC3)(F)F)C5(CS(=O)(=O)C5)N
CACTVS 3.385	NC1(C[S](=O)(=O)C1)c2ccc(cc2)c3nc(nc4c3CCC4(F)F)N5CC[CH]5C(F)(F)F
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1c2c3c(nc(n2)N4CCC4C(F)(F)F)C(CC3)(F)F)C5(CS(=O)(=O)C5)N
ACDLabs 14.52	NC1(CS(=O)(=O)C1)c1ccc(cc1)c1nc(nc2c1CCC2(F)F)N1CCC1C(F)(F)F
CACTVS 3.385	NC1(C[S](=O)(=O)C1)c2ccc(cc2)c3nc(nc4c3CCC4(F)F)N5CC[C@@H]5C(F)(F)F

Name:

3-amino-3-(4-{7,7-difluoro-2-[(2R)-2-(trifluoromethyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl}phenyl)-1lambda~6~-thietane-1,1-dione

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).