SEQ2FUN

BioLiP

PDB CCD ID: OBS
Number of entries in BioLiP: 0
Chemical formula: C16 H26 N2 O7 S
InChI: InChI=1S/C16H26N2O7S/c17-12(16(23)24)3-1-2-6-18-13-9-26(25)8-10(4-5-14(19)20)11(13)7-15(21)22/h10-12H,1-9,17H2,(H,19,20)(H,21,22)(H,23,24)/b18-13-/t10-,11-,12+,26+/m1/s1
InChIKey: OXEYOJPDXMYXIZ-KYPNPPHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1C(C(C(=NCCCCC(C(=O)O)N)CS1=O)CC(=O)O)CCC(=O)O
ACDLabs 10.04O=S1C/C(=N/CCCCC(C(=O)O)N)C(C(CCC(=O)O)C1)CC(=O)O
OpenEye OEToolkits 1.5.0C1[C@H]([C@H](/C(=N\CCCC[C@@H](C(=O)O)N)/C[S@]1=O)CC(=O)O)CCC(=O)O
CACTVS 3.341N[CH](CCCCN=C1C[S](=O)C[CH](CCC(O)=O)[CH]1CC(O)=O)C(O)=O
CACTVS 3.341N[C@@H](CCCCN=C1C[S@@](=O)C[C@@H](CCC(O)=O)[C@H]1CC(O)=O)C(O)=O
Name:(Z)-N^6-[(4S,5R)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)-1-HYDROXYDIHYDRO-2H-THIOPYRANIUM-3(4H)-YLIDENE]-L-LYSINE;
2-AMINO-6-[5-(2-CARBOXY-ETHYL)-4-CARBOXYMETHYL-1-OXO-TETRAHYDRO-1LAMBDA4-THIOPYRAN-3-YLIDENEAMINO]-HEXANOIC ACID
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).