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BioLiP

PDB CCD ID: F8E
Number of entries in BioLiP: 2
Chemical formula: C14 H11 Br N4 O2
InChI: InChI=1S/C14H11BrN4O2/c1-21-14(20)10-6-8(2-3-11(10)15)19-13-9-4-5-16-12(9)17-7-18-13/h2-7H,1H3,(H2,16,17,18,19)
InChIKey: YHDDNFHODNKNQV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COC(=O)c1cc(ccc1Br)Nc2c3cc[nH]c3ncn2
CACTVS 3.370COC(=O)c1cc(Nc2ncnc3[nH]ccc23)ccc1Br
ACDLabs 12.01O=C(OC)c1cc(ccc1Br)Nc2ncnc3c2ccn3
Name:methyl 2-bromo-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzoate
ChEMBL: CHEMBL4517951
ZINC: ZINC000095921299
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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