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BioLiP

PDB CCD ID: 8V0
Number of entries in BioLiP: 2
Chemical formula: C9 H14 N4 O3
InChI: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c(nc[nH]1)C[C@@H](C(=O)O)NC(=O)CCN
CACTVS 3.385NCCC(=O)N[CH](Cc1c[nH]cn1)C(O)=O
CACTVS 3.385NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O
OpenEye OEToolkits 2.0.6c1c(nc[nH]1)CC(C(=O)O)NC(=O)CCN
Name:(2~{S})-2-(3-azanylpropanoylamino)-3-(1~{H}-imidazol-4-yl)propanoic acid
ChEMBL: CHEMBL242948
DrugBank: DB11695
ZINC: ZINC000002040854
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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