SEQ2FUN

BioLiP

PDB CCD ID: 6CT
Number of entries in BioLiP: 0
Chemical formula: C12 H19 N2 O7 P
InChI: InChI=1/C12H19N2O7P/c1-6-4-14(12(17)13-11(6)16)9-3-10(15)8(7(9)2)5-21-22(18,19)20/h4,7-10,15H,3,5H2,1-2H3,(H,13,16,17)(H2,18,19,20)/t7-,8-,9-,10-/m0/s1/f/h13,18-19H
InChIKey: LAMPGVURVUFMOO-PPXLWESWDY
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC2C(C(N1C=C(C(=O)NC1=O)C)CC2O)C
CACTVS 3.341C[CH]1[CH](CO[P](O)(O)=O)[CH](O)C[CH]1N2C=C(C)C(=O)NC2=O
OpenEye OEToolkits 1.5.0CC1C(CC(C1COP(=O)(O)O)O)N2C=C(C(=O)NC2=O)C
OpenEye OEToolkits 1.5.0C[C@@H]1[C@H](C[C@@H]([C@H]1COP(=O)(O)O)O)N2C=C(C(=O)NC2=O)C
CACTVS 3.341C[C@H]1[C@H](CO[P](O)(O)=O)[C@@H](O)C[C@@H]1N2C=C(C)C(=O)NC2=O
Name:PHOSPHORIC ACID MONO-[5-HYDROXYMETHYL-2-METHYL-3-THYMINYL-CYCLOPENTYLMETHYL]ESTER GROUP
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).