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BioLiP Library

PDB CCD ID: AUX
Number of entries in BioLiP: 0
Chemical formula: C21 H29 N2 O3
InChI: InChI=1S/C21H28N2O3/c1-16(20(24)19(22-2)21(25)26)10-5-3-4-8-14-23-15-9-12-17-11-6-7-13-18(17)23/h3,5-7,9,11-13,15-16,19-20,22,24H,4,8,10,14H2,1-2H3/p+1/b5-3+/t16-,19+,20-/m1/s1
InChIKey: OJLVMXCNIXABEP-ITMQFOJVSA-O
SMILES:
SoftwareSMILES
CACTVS 3.385CN[C@@H]([C@H](O)[C@H](C)C\C=C\CCC[n+]1cccc2ccccc12)C(O)=O
CACTVS 3.385CN[CH]([CH](O)[CH](C)CC=CCCC[n+]1cccc2ccccc12)C(O)=O
OpenEye OEToolkits 1.7.6CC(CC=CCCC[n+]1cccc2c1cccc2)C(C(C(=O)O)NC)O
OpenEye OEToolkits 1.7.6C[C@H](C/C=C/CCC[n+]1cccc2c1cccc2)[C@H]([C@@H](C(=O)O)NC)O
Name:4-METHYL-4-[8-QUINOLINIUM-4-ENE]-4,N-METHYL-THREONINE
ZINC: ZINC000263620840
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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