SEQ2FUN

BioLiP

PDB CCD ID: KWO
Number of entries in BioLiP: 2
Chemical formula: C33 H33 N9 O13 P2
InChI: InChI=1S/C33H33N9O13P2/c34-27-21-18(17-8-6-16(7-9-17)15-4-2-1-3-5-15)10-41(28(21)37-13-36-27)31-24(44)25-20(53-31)12-51-57(48,49)55-26-23(43)19(11-50-56(46,47)54-25)52-32(26)42-14-38-22-29(42)39-33(35)40-30(22)45/h1-10,13-14,19-20,23-26,31-32,43-44H,11-12H2,(H,46,47)(H,48,49)(H2,34,36,37)(H3,35,39,40,45)/t19-,20-,23-,24-,25-,26-,31-,32-/m1/s1
InChIKey: KGCQPNZLZFAINN-YHOFCQOESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)n6cc(c7ccc(cc7)c8ccccc8)c9c(N)ncnc69
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)c3cn(c4c3c(ncn4)N)[C@H]5[C@@H]([C@H]6[C@H](O5)COP(=O)(O[C@@H]7[C@@H]([C@@H](COP(=O)(O6)O)O[C@H]7n8cnc9c8N=C(NC9=O)N)O)O)O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]5[C@@H](O)[C@@H](O[C@@H]5CO[P](O)(=O)O[C@@H]3[C@@H]4O)n6cc(c7ccc(cc7)c8ccccc8)c9c(N)ncnc69
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)c3cn(c4c3c(ncn4)N)C5C(C6C(O5)COP(=O)(OC7C(C(COP(=O)(O6)O)OC7n8cnc9c8N=C(NC9=O)N)O)O)O
Name:2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one;
2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one
ChEMBL: CHEMBL5187347
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).