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BioLiP

PDB CCD ID: X9U
Number of entries in BioLiP: 1
Chemical formula: C27 H22 N4 O2
InChI: InChI=1S/C27H22N4O2/c1-31-16-22(21-13-14-29-25(21)27(31)33)18-7-9-19(10-8-18)26(32)30-24-15-20(11-12-23(24)28)17-5-3-2-4-6-17/h2-16,29H,28H2,1H3,(H,30,32)
InChIKey: NLKGGBIIVLDZQX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C=C(c2cc[nH]c2C1=O)c3ccc(cc3)C(=O)Nc4cc(ccc4N)c5ccccc5
CACTVS 3.385CN1C=C(c2ccc(cc2)C(=O)Nc3cc(ccc3N)c4ccccc4)c5cc[nH]c5C1=O
Name:~{N}-(2-azanyl-5-phenyl-phenyl)-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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