BioLiP

PDB

BioLiP

PDB CCD ID:

E1X

Number of entries in BioLiP:

Chemical formula:

C12 H17 N4 O8 P

InChI:

InChI=1S/C12H17N4O8P/c1-2-15-11(18)9-10(14-12(15)19)16(5-13-9)8-3-6(17)7(24-8)4-23-25(20,21)22/h5-8,17H,2-4H2,1H3,(H,14,19)(H2,20,21,22)/t6-,7+,8+/m0/s1

InChIKey:

VFHMPVNUUSNVNO-XLPZGREQSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCN1C(=O)Nc2n(cnc2C1=O)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
CACTVS 3.341	CCN1C(=O)Nc2n(cnc2C1=O)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0	CCN1C(=O)c2c(n(cn2)C3CC(C(O3)COP(=O)(O)O)O)NC1=O
ACDLabs 10.04	O=C3Nc1c(ncn1C2OC(C(O)C2)COP(=O)(O)O)C(=O)N3CC
OpenEye OEToolkits 1.5.0	CCN1C(=O)c2c(n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)NC1=O

Name:

PHOSPHORIC ACID MONO-[5-(1-ETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-PURIN-9-YL)-3-HYDROXY-TETRAHYDRO-FURAN-2-YLMETHYL]ESTER;
N1-ETHYL-2'-DEOXYXANTHOSINE 5'-MONOPHOSPHATE

ZINC:

ZINC000058626727

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).