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BioLiP

PDB CCD ID: 2QQ
Number of entries in BioLiP: 1
Chemical formula: C19 H22 I N3 O6
InChI: InChI=1S/C19H22IN3O6/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/h1,7-10,14-15H,3-6,11H2,(H,21,24)(H,25,26)(H,27,28)(H2,22,23,29)/t14-,15-/m0/s1
InChIKey: RJKIJHLQIZZWQR-GJZGRUSLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CC#C
OpenEye OEToolkits 1.7.6C#CCC(C(=O)O)NC(=O)NC(CCCCNC(=O)c1ccc(cc1)I)C(=O)O
OpenEye OEToolkits 1.7.6C#CC[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c1ccc(cc1)I)C(=O)O
CACTVS 3.385OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](CC#C)C(O)=O
CACTVS 3.385OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@@H](CC#C)C(O)=O
Name:N~2~-{[(1S)-1-carboxybut-3-yn-1-yl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
ChEMBL: CHEMBL595408
ZINC: ZINC000045350090
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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