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BioLiP

PDB CCD ID: 2R7
Number of entries in BioLiP: 1
Chemical formula: C18 H22 I N3 O6
InChI: InChI=1S/C18H22IN3O6/c19-12-6-4-11(5-7-12)14(23)20-10-2-1-3-13(15(24)25)21-17(28)22-18(8-9-18)16(26)27/h4-7,13H,1-3,8-10H2,(H,20,23)(H,24,25)(H,26,27)(H2,21,22,28)/t13-/m0/s1
InChIKey: VRNHYZLBDDWTFH-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC2(CC2)C(=O)O)I
ACDLabs 12.01O=C(NC(C(=O)O)CCCCNC(=O)c1ccc(I)cc1)NC2(C(=O)O)CC2
CACTVS 3.385OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)NC2(CC2)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)NC2(CC2)C(=O)O)I
CACTVS 3.385OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)NC2(CC2)C(O)=O
Name:N~2~-[(1-carboxycyclopropyl)carbamoyl]-N~6~-(4-iodobenzoyl)-L-lysine
ChEMBL: CHEMBL593155
ZINC: ZINC000045348777
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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