SEQ2FUN

BioLiP

PDB CCD ID: 92F
Number of entries in BioLiP: 0
Chemical formula: C13 H14 N5 O7 P
InChI: InChI=1S/C13H14N5O7P/c14-3-6-1-7-4-18(13(20)17-12(7)16-11(6)15)10-2-8(19)9(25-10)5-24-26(21,22)23/h1,4,8-10,19H,2,5H2,(H2,21,22,23)(H2,15,16,17,20)/t8-,9+,10+/m0/s1
InChIKey: PQSYAYGDMFQUTR-IVZWLZJFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(C(=NC3=NC2=O)N)C#N)COP(=O)(O)O)O
CACTVS 3.385NC1=NC2=NC(=O)N(C=C2C=C1C#N)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
OpenEye OEToolkits 2.0.6C1C(C(OC1N2C=C3C=C(C(=NC3=NC2=O)N)C#N)COP(=O)(O)O)O
CACTVS 3.385NC1=NC2=NC(=O)N(C=C2C=C1C#N)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
ACDLabs 12.01P(=O)(O)(O)OCC1OC(CC1O)N2C=C3C(=NC2=O)N=C(C(=C3)C#N)N
Name:7-amino-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-2-oxo-2,3-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
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).