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BioLiP Library

PDB CCD ID: BMT
Number of entries in BioLiP: 0
Chemical formula: C10 H19 N O3
InChI: InChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h4-5,7-9,11-12H,6H2,1-3H3,(H,13,14)/b5-4+/t7-,8+,9-/m1/s1
InChIKey: AHQFCPOIMVMDEZ-UNISNWAASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)O)NC)O
CACTVS 3.370CN[CH]([CH](O)[CH](C)CC=CC)C(O)=O
ACDLabs 12.01O=C(O)C(NC)C(O)C(C/C=C/C)C
CACTVS 3.370CN[C@@H]([C@H](O)[C@H](C)C\C=C\C)C(O)=O
OpenEye OEToolkits 1.7.2CC=CCC(C)C(C(C(=O)O)NC)O
Name:4-METHYL-4-[(E)-2-BUTENYL]-4,N-METHYL-THREONINE
ChEMBL: CHEMBL1231401
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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