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BioLiP

PDB CCD ID: 5BW
Number of entries in BioLiP: 3
Chemical formula: C19 H19 N3 O2
InChI: InChI=1S/C19H19N3O2/c23-17-6-2-1-5-16(17)18(24)8-10-21-12-15-11-14(21)13-22(15)19-7-3-4-9-20-19/h1-10,14-15,23H,11-13H2/b10-8+/t14-,15-/m1/s1
InChIKey: INAICWLVUAKEPB-QSTFCLMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Oc1ccccc1C(=O)C=CN2C[CH]3C[CH]2CN3c4ccccn4
CACTVS 3.385Oc1ccccc1C(=O)\C=C\N2C[C@H]3C[C@@H]2CN3c4ccccn4
ACDLabs 12.01c1cccnc1N2CC3CC2CN3[C@H]=CC(=O)c4c(cccc4)O
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)/C=C/N2C[C@H]3C[C@@H]2CN3c4ccccn4)O
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)C=CN2CC3CC2CN3c4ccccn4)O
Name:(2E)-1-(2-hydroxyphenyl)-3-[(1R,4R)-5-(pyridin-2-yl)-2,5-diazabicyclo[2.2.1]hept-2-yl]prop-2-en-1-one
ChEMBL: CHEMBL3752911
ZINC: ZINC000096032872
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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