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BioLiP

PDB CCD ID: N56
Number of entries in BioLiP: 1
Chemical formula: C18 H18 Cl3 N5
InChI: InChI=1S/C18H18Cl3N5/c19-12-6-11(7-13(20)8-12)9-22-14-2-1-5-26(10-14)18-23-15-3-4-16(21)24-17(15)25-18/h3-4,6-8,14,22H,1-2,5,9-10H2,(H,23,24,25)/t14-/m0/s1
InChIKey: ALKJREGOUJGYEK-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(nc2c1[nH]c(n2)N3CCC[C@@H](C3)NCc4cc(cc(c4)Cl)Cl)Cl
ACDLabs 12.01Clc1cc(Cl)cc(c1)CNC2CCCN(C2)c3nc4c(n3)nc(cc4)Cl
CACTVS 3.385Clc1cc(Cl)cc(CN[C@H]2CCCN(C2)c3[nH]c4ccc(Cl)nc4n3)c1
OpenEye OEToolkits 2.0.4c1cc(nc2c1[nH]c(n2)N3CCCC(C3)NCc4cc(cc(c4)Cl)Cl)Cl
CACTVS 3.385Clc1cc(Cl)cc(CN[CH]2CCCN(C2)c3[nH]c4ccc(Cl)nc4n3)c1
Name:(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichlorophenyl)methyl]piperidin-3-amine
ChEMBL: CHEMBL3953659
ZINC: ZINC000584905777
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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