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BioLiP

PDB CCD ID: CH6
Number of entries in BioLiP: 0
Chemical formula: C16 H19 N3 O4 S
InChI: InChI=1S/C16H19N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,12,20H,6-7,9,17H2,1H3,(H,21,22)/b13-8-/t12-/m0/s1
InChIKey: NRAOUAPLRQEFMH-OEMOTLHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CSCC[C@@H](C1=N/C(=C\c2ccc(cc2)O)/C(=O)N1CC(=O)O)N
OpenEye OEToolkits 1.5.0CSCCC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O)N
CACTVS 3.341CSCC[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1CC(O)=O
CACTVS 3.341CSCC[C@H](N)C1=N\C(=C/c2ccc(O)cc2)C(=O)N1CC(O)=O
ACDLabs 10.04O=C1C(\N=C(N1CC(=O)O)C(N)CCSC)=C\c2ccc(O)cc2
Name:{(4Z)-2-[(1S)-1-amino-3-(methylsulfanyl)propyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid;
CHROMOPHORE (MET-TYR-GLY)
DrugBank: DB03391
ZINC: ZINC000058631502
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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