BioLiP

PDB

BioLiP

PDB CCD ID:

6FM

Number of entries in BioLiP:

Chemical formula:

C12 H13 F N5 O6 P

InChI:

InChI=1S/C12H13FN5O6P/c1-2-12(4-23-25(20,21)22)6(19)3-7(24-12)18-5-15-8-9(14)16-11(13)17-10(8)18/h1,5-7,19H,3-4H2,(H2,14,16,17)(H2,20,21,22)/t6-,7+,12+/m0/s1

InChIKey:

MAIQRKKYFLNZMS-QRPMWFLTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	C#CC1(C(CC(O1)n2cnc3c2nc(nc3N)F)O)COP(=O)(O)O
OpenEye OEToolkits 2.0.4	C#C[C@]1([C@H](C[C@@H](O1)n2cnc3c2nc(nc3N)F)O)COP(=O)(O)O
ACDLabs 12.01	c21n(cnc1c(nc(n2)F)N)C3CC(C(C#C)(O3)COP(O)(=O)O)O
CACTVS 3.385	Nc1nc(F)nc2n(cnc12)[C@H]3C[C@H](O)[C@@](CO[P](O)(O)=O)(O3)C#C
CACTVS 3.385	Nc1nc(F)nc2n(cnc12)[CH]3C[CH](O)[C](CO[P](O)(O)=O)(O3)C#C

Name:

2'-deoxy-4'-ethynyl-2-fluoroadenosine 5'-(dihydrogen phosphate)

ZINC:

ZINC000584904743

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).