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BioLiP

PDB CCD ID: 4RN
Number of entries in BioLiP: 1
Chemical formula: C17 H19 Cl2 N5
InChI: InChI=1S/C17H19Cl2N5/c1-11(8-20-10-12-5-13(18)7-14(19)6-12)9-22-17-23-15-3-2-4-21-16(15)24-17/h2-7,11,20H,8-10H2,1H3,(H2,21,22,23,24)/t11-/m0/s1
InChIKey: WHJDPLYTLYNDOF-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(CNCc1cc(cc(c1)Cl)Cl)CNc2[nH]c3cccnc3n2
CACTVS 3.385C[CH](CNCc1cc(Cl)cc(Cl)c1)CNc2[nH]c3cccnc3n2
OpenEye OEToolkits 1.9.2C[C@@H](CNCc1cc(cc(c1)Cl)Cl)CNc2[nH]c3cccnc3n2
ACDLabs 12.01C(CNc2nc1c(nccc1)n2)(CNCc3cc(cc(c3)Cl)Cl)C
CACTVS 3.385C[C@@H](CNCc1cc(Cl)cc(Cl)c1)CNc2[nH]c3cccnc3n2
Name:(2S)-N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine
ZINC: ZINC000584905045
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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