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BioLiP

PDB CCD ID: QO5
Number of entries in BioLiP: 0
Chemical formula: C11 H15 N O4 S
InChI: InChI=1S/C11H15NO4S/c1-5-3-6(2)10(9(14)8(5)13)17-4-7(12)11(15)16/h3,7,13-14H,4,12H2,1-2H3,(H,15,16)/t7-/m0/s1
InChIKey: RAYLAPVRHGMZKQ-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cc(C)c(SC[CH](N)C(O)=O)c(O)c1O
CACTVS 3.385Cc1cc(C)c(SC[C@H](N)C(O)=O)c(O)c1O
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1O)O)SC[C@@H](C(=O)O)N)C
OpenEye OEToolkits 2.0.7Cc1cc(c(c(c1O)O)SCC(C(=O)O)N)C
Name:3,5-dimethylcatechol 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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