SEQ2FUN

BioLiP

PDB CCD ID: A1I08
Number of entries in BioLiP: 3
Chemical formula: C19 H29 N7 O13 P2
InChI: InChI=1S/C19H29N7O13P2/c1-2-11(27)22-9-4-3-5-25(6-9)19(30)38-14-10(7-36-41(34,35)39-40(31,32)33)37-17(13(14)28)26-8-21-12-15(26)23-18(20)24-16(12)29/h8-10,13-14,17,28H,2-7H2,1H3,(H,22,27)(H,34,35)(H2,31,32,33)(H3,20,23,24,29)
InChIKey: MYQTYSMRPVTNKK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(=O)N[C@H]1CCCN(C1)C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N
CACTVS 3.385CCC(=O)N[CH]1CCCN(C1)C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N
OpenEye OEToolkits 2.0.7CCC(=O)N[C@H]1CCCN(C1)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 2.0.7CCC(=O)NC1CCCN(C1)C(=O)OC2C(OC(C2O)n3cnc4c3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)O
Name:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl(phosphonooxy)phosphoryl]oxymethyl]oxolan-3-yl] (3~{S})-3-(propanoylamino)piperidine-1-carboxylate
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).