SEQ2FUN

BioLiP

PDB CCD ID: XCL
Number of entries in BioLiP: 0
Chemical formula: C11 H16 N3 O6 P
InChI: InChI=1S/C11H16N3O6P/c12-10-3-4-14(11(16)13-10)8-2-1-7(9(15)5-8)6-20-21(17,18)19/h1-4,7-9,15H,5-6H2,(H2,12,13,16)(H2,17,18,19)/t7-,8-,9+/m0/s1
InChIKey: FKEUOBXNNLEVNG-XHNCKOQMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@H](C=C[C@H]([C@@H]1O)COP(=O)(O)O)N2C=CC(=NC2=O)N
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)C=C2
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2C[C@@H](O)[C@H](CO[P](O)(O)=O)C=C2
OpenEye OEToolkits 1.5.0C1C(C=CC(C1O)COP(=O)(O)O)N2C=CC(=NC2=O)N
ACDLabs 10.04O=C1N=C(C=CN1C2C=CC(COP(=O)(O)O)C(O)C2)N
Name:[(1S,4R,6R)-6-HYDROXY-4-(CYTOSIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
ZINC: ZINC000058638775
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).