BioLiP

PDB

BioLiP

PDB CCD ID:

XCT

Number of entries in BioLiP:

Chemical formula:

C10 H16 N3 O7 P

InChI:

InChI=1S/C10H16N3O7P/c11-8-3-4-13(10(15)12-8)9-2-1-6(14)7(20-9)5-19-21(16,17)18/h3-4,6-7,9,14H,1-2,5H2,(H2,11,12,15)(H2,16,17,18)/t6-,7+,9+/m0/s1

InChIKey:

ZOFWVGAMLXMFAU-LKEWCRSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	C1CC(OC(C1O)COP(=O)(O)O)N2C=CC(=NC2=O)N
CACTVS 3.341	NC1=NC(=O)N(C=C1)[CH]2CC[CH](O)[CH](CO[P](O)(O)=O)O2
ACDLabs 10.04	O=C1N=C(N)C=CN1C2OC(C(O)CC2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0	C1C[C@@H](O[C@@H]([C@H]1O)COP(=O)(O)O)N2C=CC(=NC2=O)N
CACTVS 3.341	NC1=NC(=O)N(C=C1)[C@H]2CC[C@H](O)[C@@H](CO[P](O)(O)=O)O2

Name:

4-AMINO-1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)PYRIMIDIN-2(1H)-ONE;
2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL CYTOSINE

ZINC:

ZINC000058638847

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).