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BioLiP

PDB CCD ID: 1WK
Number of entries in BioLiP: 2
Chemical formula: C17 H22 N6 O5
InChI: InChI=1S/C17H22N6O5/c1-19-17-20-8-5-7-10(21-16(18)23-14(7)26)6(11(8)22-17)3-4-9-12(24)13(25)15(27-2)28-9/h5,9,12-13,15,24-25H,3-4H2,1-2H3,(H2,19,20,22)(H3,18,21,23,26)/t9-,12-,13-,15-/m1/s1
InChIKey: VKQAJTKFJIETGO-QGMIFYJMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@H]([C@@H](O4)OC)O)O)N=C(NC3=O)N
CACTVS 3.385CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[CH]4O[CH](OC)[CH](O)[CH]4O)c2n1)N
ACDLabs 12.01O=C1NC(=Nc3c1cc2nc(nc2c3CCC4OC(OC)C(O)C4O)NC)N
CACTVS 3.385CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[C@H]4O[C@@H](OC)[C@H](O)[C@@H]4O)c2n1)N
OpenEye OEToolkits 1.7.6CNc1[nH]c2cc3c(c(c2n1)CCC4C(C(C(O4)OC)O)O)N=C(NC3=O)N
Name:methyl 6-[6-amino-2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-4-yl]-5,6-dideoxy-beta-D-ribo-hexofuranoside
ZINC: ZINC000263621127
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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