BioLiP

PDB

BioLiP

PDB CCD ID:

BBT

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	OCC[C@H]1CCN(CC1)[C@@]2(C(=O)NC(=NC2=O)O)c3ccccc3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)C2(C(=O)NC(=NC2=O)O)N3CCC(CC3)CCO
OpenEye OEToolkits 1.5.0	c1ccc(cc1)[C@]2(C(=O)NC(=NC2=O)O)N3CCC(CC3)CCO
CACTVS 3.341	OCC[CH]1CCN(CC1)[C]2(C(=O)NC(=NC2=O)O)c3ccccc3
ACDLabs 10.04	O=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, Lydia 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).