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BioLiP

PDB CCD ID: 3CW
Number of entries in BioLiP: 2
Chemical formula: C18 H22 Cl2 N4 O
InChI: InChI=1S/C18H22Cl2N4O/c1-11-16(12-4-3-5-13(19)15(12)20)23-14(10-25)17(22-11)24-8-6-18(2,21)7-9-24/h3-5,25H,6-10,21H2,1-2H3
InChIKey: UMDIPOISWYLRIC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1nc(N2CCC(C)(N)CC2)c(CO)nc1c3cccc(Cl)c3Cl
OpenEye OEToolkits 2.0.7Cc1c(nc(c(n1)N2CCC(CC2)(C)N)CO)c3cccc(c3Cl)Cl
ACDLabs 12.01Clc1cccc(c1Cl)c1nc(CO)c(nc1C)N1CCC(C)(N)CC1
Name:[3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol
ChEMBL: CHEMBL5280755
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).
  • 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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