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BioLiP Library

PDB CCD ID: 8WA
Number of entries in BioLiP: 1
Chemical formula: C18 H19 Cl3 N6
InChI: InChI=1S/C18H19Cl3N6/c1-27(18-24-14-2-3-15(21)25-17(14)26-18)7-6-22-13-4-5-23-16-11(13)8-10(19)9-12(16)20/h2-3,8-9,13,22-23H,4-7H2,1H3,(H,24,25,26)/t13-/m1/s1
InChIKey: XBDCSRQKOZIJKF-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(CCNC1CCNc2c1cc(cc2Cl)Cl)c3[nH]c4ccc(nc4n3)Cl
CACTVS 3.385CN(CCN[CH]1CCNc2c(Cl)cc(Cl)cc12)c3[nH]c4ccc(Cl)nc4n3
OpenEye OEToolkits 2.0.6CN(CCN[C@@H]1CCNc2c1cc(cc2Cl)Cl)c3[nH]c4ccc(nc4n3)Cl
CACTVS 3.385CN(CCN[C@@H]1CCNc2c(Cl)cc(Cl)cc12)c3[nH]c4ccc(Cl)nc4n3
ACDLabs 12.01Clc1ccc2c(n1)nc(n2)N(C)CCNC3c4c(NCC3)c(cc(c4)Cl)Cl
Name:N~1~-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N~2~-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N~1~-methylethane-1,2-diamine
ChEMBL: CHEMBL4088962
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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