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BioLiP

PDB CCD ID: 3WT
Number of entries in BioLiP: 0
Chemical formula: C10 H21 N O3
InChI: InChI=1S/C10H21NO3/c1-5-7(2)10(11-3)8(14-4)6-9(12)13/h7-8,10-11H,5-6H2,1-4H3,(H,12,13)/t7-,8+,10-/m0/s1
InChIKey: GHCBYDBRCQYPPL-XKSSXDPKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC(C)C(C(CC(=O)O)OC)NC
CACTVS 3.385CC[CH](C)[CH](NC)[CH](CC(O)=O)OC
ACDLabs 12.01O=C(O)CC(OC)C(NC)C(C)CC
OpenEye OEToolkits 1.9.2CC[C@H](C)[C@@H]([C@@H](CC(=O)O)OC)NC
CACTVS 3.385CC[C@H](C)[C@H](NC)[C@@H](CC(O)=O)OC
Name:(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoic acid
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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