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BioLiP

PDB CCD ID: A6S
Number of entries in BioLiP: 2
Chemical formula: C28 H30 F N3 O
InChI: InChI=1S/C28H30FN3O/c1-33-25-9-5-8-21(14-25)27-16-24(12-13-31-27)32-19-22(26-11-10-23(29)15-28(26)32)18-30-17-20-6-3-2-4-7-20/h5,8-16,19-20,30H,2-4,6-7,17-18H2,1H3
InChIKey: MDKNOMUATKMYAA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cccc(c1)c2cc(ccn2)n3cc(c4c3cc(cc4)F)CNCC5CCCCC5
CACTVS 3.385COc1cccc(c1)c2cc(ccn2)n3cc(CNCC4CCCCC4)c5ccc(F)cc35
ACDLabs 12.01c1cc(F)cc4c1c(cn4c3ccnc(c2cccc(OC)c2)c3)CNCC5CCCCC5
Name:1-cyclohexyl-N-({6-fluoro-1-[2-(3-methoxyphenyl)pyridin-4-yl]-1H-indol-3-yl}methyl)methanamine
ChEMBL: CHEMBL4091128
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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