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BioLiP Library

PDB CCD ID: 93F
Number of entries in BioLiP: 1
Chemical formula: C24 H31 N3 O
InChI: InChI=1S/C24H31N3O/c1-25-15-16-27-21-12-14-26(13-6-8-18-7-3-4-11-23(18)28-2)17-20(21)19-9-5-10-22(25)24(19)27/h3-5,7,9-11,20-21H,6,8,12-17H2,1-2H3/t20-,21-/m0/s1
InChIKey: WFYFRJAKNJVZMP-SFTDATJTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccccc1CCCN2CC[CH]3[CH](C2)c4cccc5N(C)CCN3c45
OpenEye OEToolkits 2.0.7CN1CCN2c3c1cccc3C4C2CCN(C4)CCCc5ccccc5OC
CACTVS 3.385COc1ccccc1CCCN2CC[C@H]3[C@@H](C2)c4cccc5N(C)CCN3c45
OpenEye OEToolkits 2.0.7CN1CCN2c3c1cccc3[C@H]4[C@@H]2CCN(C4)CCCc5ccccc5OC
Name:(10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene
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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