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BioLiP

PDB CCD ID: BBT
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N3 O4
InChI: InChI=1S/C17H21N3O4/c21-11-8-12-6-9-20(10-7-12)17(13-4-2-1-3-5-13)14(22)18-16(24)19-15(17)23/h1-5,12,21H,6-11H2,(H2,18,19,22,23,24)
InChIKey: IPBPOBHSNJFRFT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OCC[C@H]1CCN(CC1)[C@@]2(C(=O)NC(=NC2=O)O)c3ccccc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)C2(C(=O)NC(=NC2=O)O)N3CCC(CC3)CCO
OpenEye OEToolkits 1.5.0c1ccc(cc1)[C@]2(C(=O)NC(=NC2=O)O)N3CCC(CC3)CCO
CACTVS 3.341OCC[CH]1CCN(CC1)[C]2(C(=O)NC(=NC2=O)O)c3ccccc3
ACDLabs 10.04O=C2NC(=NC(=O)C2(c1ccccc1)N3CCC(CC3)CCO)O
Name:2-HYDROXY-5-[4-(2-HYDROXY-ETHYL)-PIPERIDIN-1-YL]-5-PHENYL-1H-PYRIMIDINE-4,6-DIONE
ChEMBL: CHEMBL1231240
DrugBank: DB03622
ZINC: ZINC000003580974
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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