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BioLiP

PDB CCD ID: M4V
Number of entries in BioLiP: 4
Chemical formula: C18 H13 Br N4 O
InChI: InChI=1S/C18H13BrN4O/c19-12-8-6-11(7-9-12)15-13(10-4-2-1-3-5-10)14-16(21-15)22-18(20)23-17(14)24/h1-9H,(H4,20,21,22,23,24)
InChIKey: QRTLRDCVNXIKGA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2c3c([nH]c2c4ccc(cc4)Br)N=C(NC3=O)N
ACDLabs 12.01Brc4ccc(c2c(c1c(N=C(N)NC1=O)n2)c3ccccc3)cc4
CACTVS 3.385NC1=Nc2[nH]c(c3ccc(Br)cc3)c(c4ccccc4)c2C(=O)N1
Name:2-amino-6-(4-bromophenyl)-5-phenyl-3H-pyrrolo[2,3-d]pyrimidin-4(7H)-one
ChEMBL: CHEMBL3318815
ZINC: ZINC000222801304
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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