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BioLiP Library

PDB CCD ID: A1H4O
Number of entries in BioLiP: 2
Chemical formula: C19 H20 Cl2 N4
InChI: InChI=1S/C19H20Cl2N4/c1-19(22)5-7-25(8-6-19)12-9-16-18(24-10-12)14(11-23-16)13-3-2-4-15(20)17(13)21/h2-4,9-11,23H,5-8,22H2,1H3
InChIKey: SNJYYFZIOCXQLC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(N)CCN(CC1)c2cnc3c([nH]cc3c4cccc(Cl)c4Cl)c2
OpenEye OEToolkits 2.0.7CC1(CCN(CC1)c2cc3c(c(c[nH]3)c4cccc(c4Cl)Cl)nc2)N
Name:1-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-4-methyl-piperidin-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)(download the PDF file).
  • 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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