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BioLiP

PDB CCD ID: MCQ
Number of entries in BioLiP: 0
Chemical formula: C18 H25 N3 O5 S2
InChI: InChI=1S/C18H25N3O5S2/c1-27-8-6-13(19)17-20-15(18(26)21(17)10-14(24)25)16(28-9-7-22)11-2-4-12(23)5-3-11/h2-5,13,15-16,22-23H,6-10,19H2,1H3,(H,24,25)/t13-,15-,16+/m1/s1
InChIKey: UHNJBECKZOYAMH-BMFZPTHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CSCCC(C1=NC(C(=O)N1CC(=O)O)[C@H](c2ccc(cc2)O)SCCO)N
CACTVS 3.385CSCC[C@@H](N)C1=N[C@H]([C@@H](SCCO)c2ccc(O)cc2)C(=O)N1CC(O)=O
OpenEye OEToolkits 2.0.4CSCCC(C1=NC(C(=O)N1CC(=O)O)C(c2ccc(cc2)O)SCCO)N
ACDLabs 12.01C(O)(=O)CN1C(C(N)CCSC)=NC(C1=O)C(c2ccc(O)cc2)SCCO
CACTVS 3.385CSCC[CH](N)C1=N[CH]([CH](SCCO)c2ccc(O)cc2)C(=O)N1CC(O)=O
Name:{(4S)-2-[(1R)-1-amino-3-(methylsulfanyl)propyl]-4-[(S)-[(2-hydroxyethyl)sulfanyl](4-hydroxyphenyl)methyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
ZINC: ZINC000584905628
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).
  • 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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