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BioLiP

PDB CCD ID: NYS
Number of entries in BioLiP: 0
Chemical formula: C11 H16 N2 O5 S
InChI: InChI=1S/C11H16N2O5S/c12-3-8(15)5-1-7(14)10(16)9(2-5)19-4-6(13)11(17)18/h1-2,6,8,14-16H,3-4,12-13H2,(H,17,18)/t6-,8-/m0/s1
InChIKey: ZELSWMBFRRNKHX-XPUUQOCRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC[C@H](O)c1cc(O)c(O)c(SC[C@H](N)C(O)=O)c1
OpenEye OEToolkits 1.5.0c1c(cc(c(c1O)O)SCC(C(=O)O)N)C(CN)O
CACTVS 3.341NC[CH](O)c1cc(O)c(O)c(SC[CH](N)C(O)=O)c1
ACDLabs 10.04O=C(O)C(N)CSc1cc(cc(O)c1O)C(O)CN
OpenEye OEToolkits 1.5.0c1c(cc(c(c1O)O)SC[C@@H](C(=O)O)N)[C@H](CN)O
Name:S-{5-[(1R)-2-amino-1-hydroxyethyl]-2,3-dihydroxyphenyl}-L-cysteine
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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