SEQ2FUN

BioLiP

PDB CCD ID: A1BIK
Number of entries in BioLiP: 1
Chemical formula: C12 H16 N3 O11 P
InChI: InChI=1S/C12H16N3O11P/c13-4-5(17)7(11(18)19)24-8-6(4)25-10(9(8)26-27(21,22)23)15-2-1-3(16)14-12(15)20/h1-2,4-10,17H,13H2,(H,18,19)(H,14,16,20)(H2,21,22,23)/t4-,5-,6-,7+,8-,9-,10-/m1/s1
InChIKey: WKDVCFXFVRNMOM-OLYSFKJBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]3[C@H](O2)[C@@H]([C@H]([C@H](O3)C(=O)O)O)N)OP(=O)(O)O
CACTVS 3.385N[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H]1O[C@H]([C@@H]2O[P](O)(O)=O)N3C=CC(=O)NC3=O)C(O)=O
CACTVS 3.385N[CH]1[CH](O)[CH](O[CH]2[CH]1O[CH]([CH]2O[P](O)(O)=O)N3C=CC(=O)NC3=O)C(O)=O
ACDLabs 14.52O=C(O)C1OC2C(OC(C2OP(=O)(O)O)N2C=CC(=O)NC2=O)C(N)C1O
OpenEye OEToolkits 3.1.0.0C1=CN(C(=O)NC1=O)C2C(C3C(O2)C(C(C(O3)C(=O)O)O)N)OP(=O)(O)O
Name:1-(5-amino-3,7-anhydro-5-deoxy-2-O-phosphono-D-threo-beta-D-allo-octofuranuronosyl)pyrimidine-2,4(1H,3H)-dione
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).