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BioLiP Library

PDB CCD ID: C1T
Number of entries in BioLiP: 0
Chemical formula: C10 H13 N O6 S
InChI: InChI=1S/C10H13NO6S/c1-3-5(12)7(14)9(8(15)6(3)13)18-2-4(11)10(16)17/h4,7,9,13-14H,2,11H2,1H3,(H,16,17)/t4-,7+,9-/m0/s1
InChIKey: GKLNNAGGKLMDFA-QTLDAMRXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC1=C(O)C(=O)[CH](SC[CH](N)C(O)=O)[CH](O)C1=O
OpenEye OEToolkits 1.7.0CC1=C(C(=O)C(C(C1=O)O)SCC(C(=O)O)N)O
OpenEye OEToolkits 1.7.0CC1=C(C(=O)[C@H]([C@@H](C1=O)O)SC[C@@H](C(=O)O)N)O
CACTVS 3.352CC1=C(O)C(=O)[C@@H](SC[C@H](N)C(O)=O)[C@H](O)C1=O
Name:S-[(1S,6R)-3,6-dihydroxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl]-L-cysteine
ZINC: ZINC000103535247
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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