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BioLiP

PDB CCD ID: 6MM
Number of entries in BioLiP: 1
Chemical formula: C21 H26 N6 O6
InChI: InChI=1S/C21H26N6O6/c1-19(2)29-8-21(33-19)15-14(31-20(3,4)32-15)13(30-21)7-23-18-25-11-5-9-10(6-12(11)26-18)24-17(22)27-16(9)28/h5-6,13-15H,7-8H2,1-4H3,(H2,23,25,26)(H3,22,24,27,28)/t13-,14-,15-,21+/m1/s1
InChIKey: SAAYEWUENSTOGT-JRMKUOIOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)O[CH]2[CH](CNc3[nH]c4cc5C(=O)NC(=Nc5cc4n3)N)O[C]6(COC(C)(C)O6)[CH]2O1
OpenEye OEToolkits 2.0.4CC1(OC[C@]2(O1)[C@H]3[C@@H]([C@H](O2)CNc4[nH]c5cc6c(cc5n4)N=C(NC6=O)N)OC(O3)(C)C)C
ACDLabs 12.01C6(OCC4(OC(CNc3nc2cc1C(=O)NC(N)=Nc1cc2n3)C5OC(OC45)(C)C)O6)(C)C
OpenEye OEToolkits 2.0.4CC1(OCC2(O1)C3C(C(O2)CNc4[nH]c5cc6c(cc5n4)N=C(NC6=O)N)OC(O3)(C)C)C
CACTVS 3.385CC1(C)O[C@@H]2[C@@H](CNc3[nH]c4cc5C(=O)NC(=Nc5cc4n3)N)O[C@]6(COC(C)(C)O6)[C@@H]2O1
Name:6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name)
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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