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BioLiP

PDB CCD ID: BX1
Number of entries in BioLiP: 1
Chemical formula: C19 H24 N4 O5
InChI: InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)
InChIKey: FFHSQDAETWTILU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1COc1cc(cc(c1OC)OC)c2cnc(c(n2)N3CCC(CC3)C(=O)O)N
CACTVS 3.352COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)N3CCC(CC3)C(O)=O
ACDLabs 10.04O=C(O)C3CCN(c2nc(c1cc(OC)c(OC)c(OC)c1)cnc2N)CC3
Name:1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
ChEMBL: CHEMBL1231522
ZINC: ZINC000058660889
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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