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BioLiP

PDB CCD ID: 34E
Number of entries in BioLiP: 0
Chemical formula: C13 H27 N3 O3
InChI: InChI=1S/C13H27N3O3/c1-11(12(14-2)13(17)18)10-16-6-4-15(5-7-16)8-9-19-3/h11-12,14H,4-10H2,1-3H3,(H,17,18)/t11-,12+/m1/s1
InChIKey: KSHUFKQZYPCTRB-NEPJUHHUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H](CN1CCN(CC1)CCOC)[C@@H](C(=O)O)NC
ACDLabs 12.01O=C(O)C(NC)C(C)CN1CCN(CCOC)CC1
OpenEye OEToolkits 1.7.6CC(CN1CCN(CC1)CCOC)C(C(=O)O)NC
CACTVS 3.385CN[CH]([CH](C)CN1CCN(CCOC)CC1)C(O)=O
CACTVS 3.385CN[C@@H]([C@H](C)CN1CCN(CCOC)CC1)C(O)=O
Name:(3R)-4-[4-(2-methoxyethyl)piperazin-1-yl]-N-methyl-L-valine
ZINC: ZINC000263620671
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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