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BioLiP

PDB CCD ID: OG7
Number of entries in BioLiP: 5
Chemical formula: C21 H17 N5 O4
InChI: InChI=1S/C21H17N5O4/c22-21-25-17-16(19(28)26-21)13(10-23-17)9-11-5-7-12(8-6-11)18(27)24-15-4-2-1-3-14(15)20(29)30/h1-8,10H,9H2,(H,24,27)(H,29,30)(H4,22,23,25,26,28)
InChIKey: NQGAZNWSUPTLIO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=NC(=O)c2c(Cc3ccc(cc3)C(=O)Nc4ccccc4C(O)=O)c[nH]c2N1
OpenEye OEToolkits 2.0.7c1ccc(c(c1)C(=O)O)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)N=C(N4)N
ACDLabs 12.01c1cc(ccc1C(Nc2ccccc2C(=O)O)=O)Cc4c3c(NC(=NC3=O)N)nc4
Name:2-({4-[(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)benzoic acid
ChEMBL: CHEMBL4536417
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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