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BioLiP

PDB CCD ID: JC5
Number of entries in BioLiP: 1
Chemical formula: C20 H27 N3 O2
InChI: InChI=1S/C20H27N3O2/c1-24-20-18(12-22)9-15(11-21)10-19(20)25-8-4-7-23-13-16-5-2-3-6-17(16)14-23/h2-3,5-6,9-10H,4,7-8,11-14,21-22H2,1H3
InChIKey: XQQZNYFJATXWON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1c(CN)cc(CN)cc1OCCCN2Cc3ccccc3C2
OpenEye OEToolkits 2.0.7COc1c(cc(cc1OCCCN2Cc3ccccc3C2)CN)CN
Name:[3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]methanamine
ChEMBL: CHEMBL4552020
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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