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BioLiP

PDB CCD ID: VEK
Number of entries in BioLiP: 1
Chemical formula: C19 H21 Br N8 O
InChI: InChI=1S/C19H21BrN8O/c1-12-7-13(25-29-12)10-27-3-5-28(6-4-27)17-14(20)8-22-19-16(17)23-18(24-19)15-9-21-11-26(15)2/h7-9,11H,3-6,10H2,1-2H3,(H,22,23,24)
InChIKey: QWRJMSZUKHRINI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Cn1cncc1c2[nH]c3c(ncc(Br)c3N4CCN(CC4)Cc5cc(C)on5)n2
OpenEye OEToolkits 1.7.6Cc1cc(no1)CN2CCN(CC2)c3c(cnc4c3[nH]c(n4)c5cncn5C)Br
ACDLabs 12.01Brc3cnc2nc(c1cncn1C)nc2c3N5CCN(Cc4noc(c4)C)CC5
Name:6-bromo-2-(1-methyl-1H-imidazol-5-yl)-7-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}-1H-imidazo[4,5-b]pyridine
ChEMBL: CHEMBL2207506
ZINC: ZINC000095561272
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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