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BioLiP

PDB CCD ID: E48
Number of entries in BioLiP: 1
Chemical formula: C21 H26 N6 O6
InChI: InChI=1S/C21H26N6O6/c1-19(2)30-13-7-29-21(15(14(13)31-19)32-20(3,4)33-21)8-23-18-25-11-5-9-10(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: DBANTQMQBSPBCW-MBIULKOWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1(OC2COC3(C(C2O1)OC(O3)(C)C)CNc4[nH]c5cc6c(cc5n4)C(=O)NC(=N6)N)C
OpenEye OEToolkits 2.0.6CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)CNc4[nH]c5cc6c(cc5n4)C(=O)NC(=N6)N)C
CACTVS 3.385CC1(C)O[CH]2CO[C]3(CNc4[nH]c5cc6N=C(N)NC(=O)c6cc5n4)OC(C)(C)O[CH]3[CH]2O1
CACTVS 3.385CC1(C)O[C@@H]2CO[C@@]3(CNc4[nH]c5cc6N=C(N)NC(=O)c6cc5n4)OC(C)(C)O[C@H]3[C@@H]2O1
Name:6-azanyl-2-[[(1~{R},2~{S},6~{S},9~{R})-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methylamino]-3,7-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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