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BioLiP

PDB CCD ID: 047
Number of entries in BioLiP: 2
Chemical formula: C23 H28 N2
InChI: InChI=1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3
InChIKey: MMIJMYOYKAKQPN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ccc(cc1)n2cc(CNCC3CCCCC3)c4ccccc24
ACDLabs 10.04c1cccc2c1c(cn2c3ccc(cc3)C)CNCC4CCCCC4
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)n2cc(c3c2cccc3)CNCC4CCCCC4
Name:1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE
ChEMBL: CHEMBL478524
DrugBank: DB06833
ZINC: ZINC000014978636
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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