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BioLiP

PDB CCD ID: R4R
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N3 O2
InChI: InChI=1S/C24H27N3O2/c1-17(2)24(29)27-15-19(16-28)23-21(5-4-6-22(23)27)18-7-9-20(10-8-18)26-13-11-25(3)12-14-26/h4-10,15-17H,11-14H2,1-3H3
InChIKey: UKTLOAMGFGATOJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C(=O)n1cc(C=O)c2c1cccc2c3ccc(cc3)N4CCN(C)CC4
OpenEye OEToolkits 2.0.7CC(C)C(=O)n1cc(c2c1cccc2c3ccc(cc3)N4CCN(CC4)C)C=O
ACDLabs 12.01CN1CCN(CC1)c1ccc(cc1)c1cccc2n(cc(C=O)c21)C(=O)C(C)C
Name:4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form
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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