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BioLiP

PDB CCD ID: 5P7
Number of entries in BioLiP: 2
Chemical formula: C14 H17 N3 O3
InChI: InChI=1S/C14H17N3O3/c18-6-8-5-11(13(20)12(8)19)17-14-9-3-1-2-4-10(9)15-7-16-14/h1-4,7-8,11-13,18-20H,5-6H2,(H,15,16,17)/t8-,11-,12-,13+/m1/s1
InChIKey: CXHFBVLYDOBWST-STRQVWJDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC[C@H]1C[C@@H](Nc2ncnc3ccccc23)[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(ncn2)N[C@@H]3C[C@@H]([C@H]([C@H]3O)O)CO
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(ncn2)NC3CC(C(C3O)O)CO
CACTVS 3.385OC[CH]1C[CH](Nc2ncnc3ccccc23)[CH](O)[CH]1O
Name:(1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol
ZINC: ZINC000584904772
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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