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BioLiP

PDB CCD ID: OF4
Number of entries in BioLiP: 5
Chemical formula: C22 H19 N5 O4
InChI: InChI=1S/C22H19N5O4/c23-22-26-18-17(20(29)27-22)15(11-24-18)9-12-5-7-13(8-6-12)19(28)25-10-14-3-1-2-4-16(14)21(30)31/h1-8,11H,9-10H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
InChIKey: BBGUOTHUKQSSGG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(c(c1)CNC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N)C(=O)O
CACTVS 3.385NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)NCc4ccccc4C(O)=O)c2C(=O)N1
ACDLabs 12.01c1cc(ccc1C(NCc2ccccc2C(O)=O)=O)Cc3c4c(nc3)N=C(NC4=O)N
Name:2-[({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)methyl]benzoic acid
ChEMBL: CHEMBL4570248
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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