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BioLiP

PDB CCD ID: 8V3
Number of entries in BioLiP: 2
Chemical formula: C10 H16 N4 O3
InChI: InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKey: MYYIAHXIVFADCU-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cncc1C[CH](NC(=O)CCN)C(O)=O
OpenEye OEToolkits 2.0.6Cn1cncc1CC(C(=O)O)NC(=O)CCN
CACTVS 3.385Cn1cncc1C[C@H](NC(=O)CCN)C(O)=O
OpenEye OEToolkits 2.0.6Cn1cncc1C[C@@H](C(=O)O)NC(=O)CCN
Name:(2~{S})-2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid
ChEMBL: CHEMBL448301
ZINC: ZINC000001532910
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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