SEQ2FUN

BioLiP

PDB CCD ID: JRG
Number of entries in BioLiP: 1
Chemical formula: C19 H26 I N3 O6 S
InChI: InChI=1S/C19H26IN3O6S/c1-30-11-9-15(18(27)28)23-19(29)22-14(17(25)26)4-2-3-10-21-16(24)12-5-7-13(20)8-6-12/h5-8,14-15H,2-4,9-11H2,1H3,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1
InChIKey: AWPLYTCEHNMVNJ-GJZGRUSLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CSCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c1ccc(cc1)I)C(=O)O
OpenEye OEToolkits 1.7.2CSCCC(C(=O)O)NC(=O)NC(CCCCNC(=O)c1ccc(cc1)I)C(=O)O
CACTVS 3.370CSCC[CH](NC(=O)N[CH](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
CACTVS 3.370CSCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
ACDLabs 12.01O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCSC
Name:N~2~-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
ChEMBL: CHEMBL593097
ZINC: ZINC000049757183
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).