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BioLiP

PDB CCD ID: GCA
Number of entries in BioLiP: 1
Chemical formula: C19 H26 N2 O3
InChI: InChI=1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)
InChIKey: NVGVZWUORYLPAL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C1C(=C(N(C(=O)N1)COCC)Cc2cc(cc(c2)C)C)C(C)C
OpenEye OEToolkits 1.5.0CCOCN1C(=C(C(=O)NC1=O)C(C)C)Cc2cc(cc(c2)C)C
CACTVS 3.341CCOCN1C(=O)NC(=O)C(=C1Cc2cc(C)cc(C)c2)C(C)C
Name:6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL;
GCA-186
ChEMBL: CHEMBL319139
DrugBank: DB07820
ZINC: ZINC000002008220
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)(download the PDF file).
  • 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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