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BioLiP

PDB CCD ID: WI2
Number of entries in BioLiP: 1
Chemical formula: C17 H20 N4 O3
InChI: InChI=1S/C17H20N4O3/c1-24-13-4-2-3-12(9-13)14-10-19-15(18)16(20-14)21-7-5-11(6-8-21)17(22)23/h2-4,9-11H,5-8H2,1H3,(H2,18,19)(H,22,23)
InChIKey: DXJSLXVHZRWEMR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C3CCN(c2nc(c1cccc(OC)c1)cnc2N)CC3
CACTVS 3.352COc1cccc(c1)c2cnc(N)c(n2)N3CCC(CC3)C(O)=O
OpenEye OEToolkits 1.6.1COc1cccc(c1)c2cnc(c(n2)N3CCC(CC3)C(=O)O)N
Name:1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
ChEMBL: CHEMBL1236707
ZINC: ZINC000058650189
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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