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BioLiP

PDB CCD ID: JWX
Number of entries in BioLiP: 6
Chemical formula: C22 H22 N2
InChI: InChI=1S/C22H22N2/c1-16(19-12-7-9-17-8-3-4-10-20(17)19)24(2)15-18-14-23-22-13-6-5-11-21(18)22/h3-14,16,23H,15H2,1-2H3/t16-/m1/s1
InChIKey: SKQKRKDBQBKZJK-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](N(C)Cc1c[nH]c2ccccc12)c3cccc4ccccc34
OpenEye OEToolkits 2.0.7CC(c1cccc2c1cccc2)N(C)Cc3c[nH]c4c3cccc4
OpenEye OEToolkits 2.0.7C[C@H](c1cccc2c1cccc2)N(C)Cc3c[nH]c4c3cccc4
CACTVS 3.385C[C@@H](N(C)Cc1c[nH]c2ccccc12)c3cccc4ccccc34
ACDLabs 12.01CC(c1cccc2ccccc21)N(C)Cc1c[NH]c2ccccc21
Name:(1R)-N-[(1H-indol-3-yl)methyl]-N-methyl-1-(naphthalen-1-yl)ethan-1-amine
ChEMBL: CHEMBL5182315
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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