BioLiP

PDB

BioLiP

PDB CCD ID:

6FC

Number of entries in BioLiP:

Chemical formula:

C10 H15 F3 N3 O7 P S

InChI:

InChI=1S/C10H15F3N3O7PS/c11-10(12,13)25-7-6(17)4(3-22-24(19,20)21)23-8(7)16-2-1-5(14)15-9(16)18/h1-2,4,6-8,17,19-21,24H,3H2,(H2,14,15,18)/t4-,6-,7-,8-/m1/s1

InChIKey:

RXIZMKBDEBXDBO-XVFCMESISA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[PH](O)(O)O)[C@@H](O)[C@H]2SC(F)(F)F
ACDLabs 12.01	FC(F)(F)SC2C(O)C(OC2N1C(=O)N=C(N)C=C1)COP(O)(O)O
OpenEye OEToolkits 1.7.6	C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(O)(O)O)O)SC(F)(F)F
OpenEye OEToolkits 1.7.6	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(O)(O)O)O)SC(F)(F)F
CACTVS 3.385	NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[PH](O)(O)O)[CH](O)[CH]2SC(F)(F)F

Name:

2'-trifluoromethylthio-2'-deoxycytidine

ZINC:

ZINC000263621009

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).