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BioLiP

PDB CCD ID: KC7
Number of entries in BioLiP: 2
Chemical formula: C21 H23 N3 O4
InChI: InChI=1S/C21H23N3O4/c25-10-14-9-16(20(27)19(14)26)24-21-18-15(22-12-23-21)7-4-8-17(18)28-11-13-5-2-1-3-6-13/h1-8,12,14,16,19-20,25-27H,9-11H2,(H,22,23,24)/t14-,16-,19-,20+/m1/s1
InChIKey: CFXPBFZKXXQRCM-FCNFAXOHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)COc2cccc3c2c(ncn3)NC4CC(C(C4O)O)CO
CACTVS 3.385OC[C@H]1C[C@@H](Nc2ncnc3cccc(OCc4ccccc4)c23)[C@H](O)[C@@H]1O
CACTVS 3.385OC[CH]1C[CH](Nc2ncnc3cccc(OCc4ccccc4)c23)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6c1ccc(cc1)COc2cccc3c2c(ncn3)N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)CO
Name:(1R,2S,3R,5R)-3-((5-(benzyloxy)quinazolin-4-yl)amino)-5-(hydroxymethyl)cyclopentane-1,2-diol
ZINC: ZINC000584905566
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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