SEQ2FUN

BioLiP

PDB CCD ID: YZE
Number of entries in BioLiP: 1
Chemical formula: C19 H24 I N3 O6
InChI: InChI=1S/C19H24IN3O6/c1-2-5-14(17(25)26)22-19(29)23-15(18(27)28)6-3-4-11-21-16(24)12-7-9-13(20)10-8-12/h2,7-10,14-15H,1,3-6,11H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1
InChIKey: CPITYBQMVPBERS-GJZGRUSLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C=CCC(C(=O)O)NC(=O)NC(CCCCNC(=O)c1ccc(cc1)I)C(=O)O
OpenEye OEToolkits 1.7.0C=CC[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c1ccc(cc1)I)C(=O)O
CACTVS 3.352OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](CC=C)C(O)=O
CACTVS 3.352OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC=C)C(O)=O
ACDLabs 11.02O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)C/C=C
Name:N~2~-{[(1S)-1-carboxybut-3-en-1-yl]carbamoyl}-N~6~-[(4-iodophenyl)carbonyl]-L-lysine
ChEMBL: CHEMBL594123
ZINC: ZINC000044712565
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).