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BioLiP

PDB CCD ID: WT4
Number of entries in BioLiP: 1
Chemical formula: C14 H25 N3 O6 S2
InChI: InChI=1S/C14H25N3O6S2/c1-25-7-10(14(22)23)17-12(19)9(5-6-24)16-11(18)4-2-3-8(15)13(20)21/h8-10,24H,2-7,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,10+/m0/s1
InChIKey: QPRNCXQXRPJRSM-LPEHRKFASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CSC[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@H](C(=O)O)N
ACDLabs 12.01O=C(NC(C(=O)O)CSC)C(NC(=O)CCCC(C(=O)O)N)CCS
CACTVS 3.370CSC[CH](NC(=O)[CH](CCS)NC(=O)CCC[CH](N)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CSCC(C(=O)O)NC(=O)C(CCS)NC(=O)CCCC(C(=O)O)N
CACTVS 3.370CSC[C@@H](NC(=O)[C@H](CCS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
Name:N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine
ZINC: ZINC000098209591
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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