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BioLiP

PDB CCD ID: 3RU
Number of entries in BioLiP: 1
Chemical formula: C19 H25 N3 O
InChI: InChI=1S/C19H25N3O/c20-19-16(12-15-8-4-5-9-17(15)22-19)10-11-18(23)21-13-14-6-2-1-3-7-14/h4-5,8-9,12,14H,1-3,6-7,10-11,13H2,(H2,20,22)(H,21,23)
InChIKey: YOUIXYWUUXULRM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc2c(c1)cc(c(n2)N)CCC(=O)NCC3CCCCC3
CACTVS 3.370Nc1nc2ccccc2cc1CCC(=O)NCC3CCCCC3
ACDLabs 12.01O=C(NCC1CCCCC1)CCc2cc3ccccc3nc2N
Name:3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide
ChEMBL: CHEMBL1821813
ZINC: ZINC000072142734
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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