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BioLiP

PDB CCD ID: 873
Number of entries in BioLiP: 4
Chemical formula: C16 H21 N3 O3
InChI: InChI=1S/C16H21N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10-11,14-15,17,20-21H,3,6-9H2/t11-,14-,15-/m1/s1
InChIKey: QGNITGLZWOVTKR-KCPJHIHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)N(C=N2)C[C@@H](C[C@@H]3[C@@H](CCCN3)O)O
CACTVS 3.385O[CH](C[CH]1NCCC[CH]1O)CN2C=Nc3ccccc3C2=O
CACTVS 3.385O[C@H](C[C@H]1NCCC[C@H]1O)CN2C=Nc3ccccc3C2=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)C(=O)N(C=N2)CC(CC3C(CCCN3)O)O
Name:3-[(2R)-2-oxidanyl-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-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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