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BioLiP

PDB CCD ID: JTQ
Number of entries in BioLiP: 2
Chemical formula: C13 H10 Cl2 N4
InChI: InChI=1S/C13H10Cl2N4/c1-19-5-9(8-4-17-6-18-13(8)16)7-2-3-10(14)11(15)12(7)19/h2-6H,1H3,(H2,16,17,18)
InChIKey: QPVJIMUMKNWEER-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(c2ccc(Cl)c(Cl)c12)c3cncnc3N
OpenEye OEToolkits 2.0.7Cn1cc(c2c1c(c(cc2)Cl)Cl)c3cncnc3N
Name:5-[6,7-bis(chloranyl)-1-methyl-indol-3-yl]pyrimidin-4-amine
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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