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BioLiP Library

PDB CCD ID: BKV
Number of entries in BioLiP: 1
Chemical formula: C18 H12 Br N3 O
InChI: InChI=1S/C18H12BrN3O/c19-13-6-8-14(9-7-13)22-10-15(12-4-2-1-3-5-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)
InChIKey: PNDQJUVRRFIFTM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cn(c3c2C(=O)NC=N3)c4ccc(cc4)Br
CACTVS 3.385Brc1ccc(cc1)n2cc(c3ccccc3)c4C(=O)NC=Nc24
ACDLabs 12.01Brc1ccc(cc1)n3cc(c2C(=O)NC=Nc23)c4ccccc4
Name:7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
ChEMBL: CHEMBL1423878
ZINC: ZINC000018177361
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)(download the PDF file).
  • 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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