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BioLiP

PDB CCD ID: AEW
Number of entries in BioLiP: 8
Chemical formula: C19 H26 N2 O
InChI: InChI=1S/C19H26N2O/c1-3-4-5-6-8-16-11-12-21(19(22)13-16)14-17-9-7-10-18(20)15(17)2/h7,9-13H,3-6,8,14,20H2,1-2H3
InChIKey: PJADLCYVDLAZCT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCCC1=CC(=O)N(C=C1)Cc2cccc(c2C)N
ACDLabs 12.01O=C1C=C(C=CN1Cc2c(c(N)ccc2)C)CCCCCC
CACTVS 3.385CCCCCCC1=CC(=O)N(Cc2cccc(N)c2C)C=C1
Name:1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one
ZINC: ZINC000095921219
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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