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BioLiP

PDB CCD ID: X8T
Number of entries in BioLiP: 3
Chemical formula: C21 H18 N4 O2
InChI: InChI=1S/C21H18N4O2/c1-25-12-16(15-10-11-23-19(15)21(25)27)13-6-8-14(9-7-13)20(26)24-18-5-3-2-4-17(18)22/h2-12,23H,22H2,1H3,(H,24,26)
InChIKey: JFWMIWHTKGVVSC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C=C(c2ccc(cc2)C(=O)Nc3ccccc3N)c4cc[nH]c4C1=O
OpenEye OEToolkits 2.0.7CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3)C(=O)Nc4ccccc4N
Name:~{N}-(2-aminophenyl)-4-(6-methyl-7-oxidanylidene-1~{H}-pyrrolo[2,3-c]pyridin-4-yl)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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