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BioLiP

PDB CCD ID: 72C
Number of entries in BioLiP: 4
Chemical formula: C20 H26 N6 O5
InChI: InChI=1S/C20H26N6O5/c1-20(2)30-14-11(29-17(28-4)15(14)31-20)6-5-8-12-9(16(27)26-18(21)24-12)7-10-13(8)25-19(22-3)23-10/h7,11,14-15,17H,5-6H2,1-4H3,(H2,22,23,25)(H3,21,24,26,27)/t11-,14-,15-,17-/m1/s1
InChIKey: VLKGVMAOHRTCMF-BNGXUDDSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC1(OC2C(OC(C2O1)OC)CCc3c4c(cc5c3N=C(NC5=O)N)[nH]c(n4)NC)C
OpenEye OEToolkits 2.0.5CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)OC)CCc3c4c(cc5c3N=C(NC5=O)N)[nH]c(n4)NC)C
CACTVS 3.385CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[CH]4O[CH](OC)[CH]5OC(C)(C)O[CH]45)c2n1)N
CACTVS 3.385CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[C@H]4O[C@@H](OC)[C@@H]5OC(C)(C)O[C@H]45)c2n1)N
Name:4-[2-[(3~{a}~{R},4~{R},6~{R},6~{a}~{R})-4-methoxy-2,2-dimethyl-3~{a},4,6,6~{a}-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-6-azanyl-2-(methylamino)-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
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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