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BioLiP

PDB CCD ID: UCQ
Number of entries in BioLiP: 4
Chemical formula: C9 H15 N3 O2
InChI: InChI=1S/C9H15N3O2/c1-11(2)8(9(13)14)4-7-5-10-6-12(7)3/h5-6,8H,4H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKey: CWMBQCIYEIIZOY-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cncc1CC(C(=O)O)N(C)C
CACTVS 3.385CN(C)[C@@H](Cc1cncn1C)C(O)=O
OpenEye OEToolkits 2.0.7Cn1cncc1C[C@@H](C(=O)O)N(C)C
CACTVS 3.385CN(C)[CH](Cc1cncn1C)C(O)=O
Name:(2~{S})-2-(dimethylamino)-3-(3-methylimidazol-4-yl)propanoic 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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