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BioLiP

PDB CCD ID: 879
Number of entries in BioLiP: 1
Chemical formula: C26 H20 Cl N5 O
InChI: InChI=1S/C26H20ClN5O/c27-23-6-2-1-5-22(23)25-13-12-24(32(25)16-19-4-3-7-26(28)31-19)18-8-10-20(11-9-18)33-21-14-29-17-30-15-21/h1-15,17H,16H2,(H2,28,31)
InChIKey: MNZJYJDKCYJKMU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(c(c1)c2ccc(n2Cc3cccc(n3)N)c4ccc(cc4)Oc5cncnc5)Cl
CACTVS 3.352Nc1cccc(Cn2c(ccc2c3ccccc3Cl)c4ccc(Oc5cncnc5)cc4)n1
Name:6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine
ChEMBL: CHEMBL1091999
ZINC: ZINC000035820899
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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