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BioLiP

PDB CCD ID: JUJ
Number of entries in BioLiP: 2
Chemical formula: C18 H16 Cl2 N4 O2
InChI: InChI=1S/C18H16Cl2N4O2/c19-12-5-10(9-1-2-14(21)22-6-9)16-11-7-24(15(26)8-25)4-3-13(11)23-18(16)17(12)20/h1-2,5-6,23,25H,3-4,7-8H2,(H2,21,22)
InChIKey: VVUOUIPXYFIWLE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1ccc(cn1)c2cc(Cl)c(Cl)c3[nH]c4CCN(Cc4c23)C(=O)CO
OpenEye OEToolkits 2.0.6c1cc(ncc1c2cc(c(c3c2c4c([nH]3)CCN(C4)C(=O)CO)Cl)Cl)N
ACDLabs 12.01C4N(C(CO)=O)Cc1c(nc3c1c(c2cnc(N)cc2)cc(c3Cl)Cl)C4
Name:1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
ChEMBL: CHEMBL4448176
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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