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BioLiP

PDB CCD ID: HNC
Number of entries in BioLiP: 0
Chemical formula: C12 H23 N O4 S
InChI: InChI=1S/C12H23NO4S/c1-2-3-4-5-10(15)11(6-7-14)18-8-9(13)12(16)17/h7,9-11,15H,2-6,8,13H2,1H3,(H,16,17)/t9-,10+,11-/m0/s1
InChIKey: SALPDUSHMTYYOH-AXFHLTTASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCC(C(CC=O)SCC(C(=O)O)N)O
CACTVS 3.352CCCCC[CH](O)[CH](CC=O)SC[CH](N)C(O)=O
CACTVS 3.352CCCCC[C@@H](O)[C@H](CC=O)SC[C@H](N)C(O)=O
ACDLabs 11.02O=C(O)C(N)CSC(C(O)CCCCC)CC=O
OpenEye OEToolkits 1.7.0CCCCC[C@H]([C@H](CC=O)SC[C@@H](C(=O)O)N)O
Name:S-[(1S,2R)-2-hydroxy-1-(2-oxoethyl)heptyl]-L-cysteine;
Cysteine covalently modified with 4-hydroxy-2-nonenal
ZINC: ZINC000058638573
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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