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BioLiP

PDB CCD ID: 60F
Number of entries in BioLiP: 0
Chemical formula: C12 H13 N O4 S
InChI: InChI=1S/C12H13NO4S/c13-10(12(16)17)7-18-11(15)6-3-8-1-4-9(14)5-2-8/h1-6,10,14H,7,13H2,(H,16,17)/b6-3+/t10-/m0/s1
InChIKey: RIXZOZKLGOTDHO-YVGDHZEHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(ccc1/C=C/C(=O)SC[C@@H](C(=O)O)N)O
CACTVS 3.385N[CH](CSC(=O)C=Cc1ccc(O)cc1)C(O)=O
CACTVS 3.385N[C@@H](CSC(=O)/C=C/c1ccc(O)cc1)C(O)=O
OpenEye OEToolkits 2.0.4c1cc(ccc1C=CC(=O)SCC(C(=O)O)N)O
Name:(2~{R})-2-azanyl-3-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanyl-propanoic acid
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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