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BioLiP

PDB CCD ID: 30E
Number of entries in BioLiP: 1
Chemical formula: C21 H28 N4 O5
InChI: InChI=1S/C21H28N4O5/c1-5-12-11-25(7-6-14(12)21(26)27)20-19(22)23-10-15(24-20)13-8-16(28-2)18(30-4)17(9-13)29-3/h8-10,12,14H,5-7,11H2,1-4H3,(H2,22,23)(H,26,27)/t12-,14+/m0/s1
InChIKey: MQOJTCBESRAKQA-GXTWGEPZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC[C@H]1CN(CC[C@H]1C(O)=O)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
OpenEye OEToolkits 1.6.1CCC1CN(CCC1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N
ACDLabs 10.04O=C(O)C3CCN(c2nc(c1cc(OC)c(OC)c(OC)c1)cnc2N)CC3CC
CACTVS 3.352CC[CH]1CN(CC[CH]1C(O)=O)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
OpenEye OEToolkits 1.6.1CC[C@H]1C[N@@](CC[C@H]1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N
Name:(3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-3-ethylpiperidine-4-carboxylic acid
ChEMBL: CHEMBL1230011
ZINC: ZINC000058632737
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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