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BioLiP

PDB CCD ID: 952
Number of entries in BioLiP: 1
Chemical formula: C23 H25 N3 O3
InChI: InChI=1S/C23H25N3O3/c1-17-14-26(23(28)24-22(17)27)19-8-6-12-25(16-19)15-18-7-5-11-21(13-18)29-20-9-3-2-4-10-20/h2-5,7,9-11,13-14,19H,6,8,12,15-16H2,1H3,(H,24,27,28)/t19-/m0/s1
InChIKey: UVSXXFBEAJISCP-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1=CN([CH]2CCCN(C2)Cc3cccc(Oc4ccccc4)c3)C(=O)NC1=O
OpenEye OEToolkits 2.0.6CC1=CN(C(=O)NC1=O)[C@H]2CCCN(C2)Cc3cccc(c3)Oc4ccccc4
CACTVS 3.385CC1=CN([C@H]2CCCN(C2)Cc3cccc(Oc4ccccc4)c3)C(=O)NC1=O
OpenEye OEToolkits 2.0.6CC1=CN(C(=O)NC1=O)C2CCCN(C2)Cc3cccc(c3)Oc4ccccc4
Name:5-methyl-1-[(3~{S})-1-[(3-phenoxyphenyl)methyl]piperidin-3-yl]pyrimidine-2,4-dione
ChEMBL: CHEMBL2179292
ZINC: ZINC000095571693
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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