SEQ2FUN

BioLiP

PDB CCD ID: RCE
Number of entries in BioLiP: 0
Chemical formula: C11 H15 N2 O9 P
InChI: InChI=1S/C11H15N2O9P/c1-5-11(4-20-23(17,18)19)8(15)7(21-5)9(22-11)13-3-2-6(14)12-10(13)16/h2-3,5,7-9,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t5-,7-,8+,9-,11+/m1/s1
InChIKey: YMFXFISZLBZENQ-QPLYKKBVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@H]1O[C@@H]2[C@H](O)[C@@]1(CO[P](O)(O)=O)O[C@H]2N3C=CC(=O)NC3=O
ACDLabs 12.01O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2C)C3O
OpenEye OEToolkits 1.7.6C[C@@H]1[C@]2([C@H]([C@@H](O1)[C@@H](O2)N3C=CC(=O)NC3=O)O)COP(=O)(O)O
CACTVS 3.370C[CH]1O[CH]2[CH](O)[C]1(CO[P](O)(O)=O)O[CH]2N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.7.6CC1C2(C(C(O1)C(O2)N3C=CC(=O)NC3=O)O)COP(=O)(O)O
Name:1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-beta-D-gulofuranosyl}pyrimidine-2,4(1H,3H)-dione
ZINC: ZINC000098209357
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).