SEQ2FUN

BioLiP

PDB CCD ID: DZM
Number of entries in BioLiP: 0
Chemical formula: C12 H17 N4 O6 P
InChI: InChI=1S/C12H17N4O6P/c1-6-3-14-12(13)10-11(6)16(5-15-10)9-2-7(17)8(22-9)4-21-23(18,19)20/h3,5,7-9,17H,2,4H2,1H3,(H2,13,14)(H2,18,19,20)/t7-,8+,9+/m0/s1
InChIKey: IQDCOTYILQNADN-DJLDLDEBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352Cc1cnc(N)c2ncn([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)c12
ACDLabs 11.02O=P(O)(O)OCC3OC(n1cnc2c1c(cnc2N)C)CC3O
OpenEye OEToolkits 1.7.0Cc1cnc(c2c1n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N
CACTVS 3.352Cc1cnc(N)c2ncn([C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)c12
OpenEye OEToolkits 1.7.0Cc1cnc(c2c1n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N
Name:3-deaza-3-methyladenine;
1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7-methyl-1H-imidazo[4,5-c]pyridin-4-amine
ZINC: ZINC000058631796
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).