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BioLiP Library

PDB CCD ID: 4RC
Number of entries in BioLiP: 1
Chemical formula: C18 H19 Cl2 F N6
InChI: InChI=1S/C18H19Cl2FN6/c19-10-8-11-13(4-7-23-16(11)12(20)9-10)22-5-1-6-24-18-25-14-2-3-15(21)26-17(14)27-18/h2-3,8-9,13,22-23H,1,4-7H2,(H2,24,25,26,27)/t13-/m1/s1
InChIKey: FPNBGOOGFIKSDR-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc2nc(NCCCN[C@@H]3CCNc4c(Cl)cc(Cl)cc34)[nH]c2n1
OpenEye OEToolkits 1.9.2c1cc(nc2c1nc([nH]2)NCCCN[C@@H]3CCNc4c3cc(cc4Cl)Cl)F
CACTVS 3.385Fc1ccc2nc(NCCCN[CH]3CCNc4c(Cl)cc(Cl)cc34)[nH]c2n1
ACDLabs 12.01c1c(nc2c(c1)nc(n2)NCCCNC4CCNc3c(cc(Cl)cc34)Cl)F
OpenEye OEToolkits 1.9.2c1cc(nc2c1nc([nH]2)NCCCNC3CCNc4c3cc(cc4Cl)Cl)F
Name:N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-(5-fluoro-3H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
ChEMBL: CHEMBL5288670
ZINC: ZINC000584904887
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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