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BioLiP Library

PDB CCD ID: 7LB
Number of entries in BioLiP: 7
Chemical formula: C17 H20 N2 O
InChI: InChI=1S/C17H20N2O/c1-14(18-2)7-6-8-15-11-17(13-19-12-15)20-16-9-4-3-5-10-16/h3-6,8-14,18H,7H2,1-2H3/b8-6+/t14-/m0/s1
InChIKey: MVYJEPAEKWWVOZ-OWNNVSBGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](C/C=C/c1cc(cnc1)Oc2ccccc2)NC
OpenEye OEToolkits 2.0.6CC(CC=Cc1cc(cnc1)Oc2ccccc2)NC
CACTVS 3.385CN[CH](C)CC=Cc1cncc(Oc2ccccc2)c1
CACTVS 3.385CN[C@@H](C)C/C=C/c1cncc(Oc2ccccc2)c1
ACDLabs 12.01CNC(C[C@H]=Cc1cncc(c1)Oc2ccccc2)C
Name:(E,2S)-N-methyl-5-(5-phenoxy-3-pyridyl)pent-4-en-2-amine;
(2S,4E)-N-methyl-5-(5-phenoxypyridin-3-yl)pent-4-en-2-amine
ZINC: ZINC000114240338
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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