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BioLiP Library

PDB CCD ID: 6MQ
Number of entries in BioLiP: 1
Chemical formula: C18 H22 N6 O5
InChI: InChI=1S/C18H22N6O5/c1-18(2)28-12-11(27-15(26-3)13(12)29-18)6-20-17-22-9-4-7-8(5-10(9)23-17)21-16(19)24-14(7)25/h4-5,11-13,15H,6H2,1-3H3,(H2,20,22,23)(H3,19,21,24,25)/t11-,12-,13-,15-/m1/s1
InChIKey: DVNDKLBXQGGFSV-RGCMKSIDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)OC)CNc3[nH]c4cc5c(cc4n3)C(=O)NC(=N5)N)C
CACTVS 3.385CO[C@@H]1O[C@H](CNc2[nH]c3cc4N=C(N)NC(=O)c4cc3n2)[C@H]5OC(C)(C)O[C@@H]15
ACDLabs 12.01COC4C5C(C(CNc3nc1c(cc2c(c1)N=C(NC2=O)N)n3)O4)OC(O5)(C)C
OpenEye OEToolkits 2.0.4CC1(OC2C(OC(C2O1)OC)CNc3[nH]c4cc5c(cc4n3)C(=O)NC(=N5)N)C
CACTVS 3.385CO[CH]1O[CH](CNc2[nH]c3cc4N=C(N)NC(=O)c4cc3n2)[CH]5OC(C)(C)O[CH]15
Name:methyl 5-[(6-amino-8-oxo-7,8-dihydro-3H-imidazo[4,5-g]quinazolin-2-yl)amino]-5-deoxy-2,3-O-(1-methylethylidene)-beta-D-ribofuranoside
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)(download the PDF file).
  • 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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