BioLiP

PDB

BioLiP

PDB CCD ID:

C36

Number of entries in BioLiP:

Chemical formula:

C10 H17 F N3 O8 P

InChI:

InChI=1S/C10H17FN3O8P/c11-10(4-15)3-14(9(17)13-8(10)12)7-1-5(16)6(22-7)2-21-23(18,19)20/h5-7,15-16H,1-4H2,(H2,12,13,17)(H2,18,19,20)/t5-,6+,7+,10+/m0/s1

InChIKey:

LOMGOHXNFAWKHS-MPXCPUAZSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC1=NC(=O)N(C[C]1(F)CO)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.5.0	C1[C@@H]([C@H](O[C@H]1N2C[C@@](C(=NC2=O)N)(CO)F)COP(=O)(O)O)O
ACDLabs 10.04	O=C1N=C(N)C(F)(CN1C2OC(C(O)C2)COP(=O)(O)O)CO
OpenEye OEToolkits 1.5.0	C1C(C(OC1N2CC(C(=NC2=O)N)(CO)F)COP(=O)(O)O)O
CACTVS 3.341	NC1=NC(=O)N(C[C@@]1(F)CO)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2

Name:

5-METHYL-5-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE

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).