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BioLiP

PDB CCD ID: A1H47
Number of entries in BioLiP: 1
Chemical formula: C21 H18 N4 O
InChI: InChI=1S/C21H18N4O/c26-21(24-14-15-4-5-20-16(12-15)6-11-23-20)17-2-1-3-19(13-17)25-18-7-9-22-10-8-18/h1-13,23H,14H2,(H,22,25)(H,24,26)
InChIKey: SRUJVDMQDGZASI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(NCc1ccc2[nH]ccc2c1)c3cccc(Nc4ccncc4)c3
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Nc2ccncc2)C(=O)NCc3ccc4c(c3)cc[nH]4
Name:~{N}-(1~{H}-indol-5-ylmethyl)-3-(pyridin-4-ylamino)benzamide
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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