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BioLiP

PDB CCD ID: 2QM
Number of entries in BioLiP: 1
Chemical formula: C22 H24 I N3 O7
InChI: InChI=1S/C22H24IN3O7/c23-15-8-4-14(5-9-15)19(28)24-12-2-1-3-17(20(29)30)25-22(33)26-18(21(31)32)13-6-10-16(27)11-7-13/h4-11,17-18,27H,1-3,12H2,(H,24,28)(H,29,30)(H,31,32)(H2,25,26,33)/t17-,18-/m0/s1
InChIKey: GVEULWULTXBFPM-ROUUACIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C(C(=O)O)NC(=O)NC(CCCCNC(=O)c2ccc(cc2)I)C(=O)O)O
OpenEye OEToolkits 1.7.6c1cc(ccc1[C@@H](C(=O)O)NC(=O)N[C@@H](CCCCNC(=O)c2ccc(cc2)I)C(=O)O)O
CACTVS 3.385OC(=O)[C@H](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[C@H](C(O)=O)c2ccc(O)cc2
ACDLabs 12.01Ic1ccc(cc1)C(=O)NCCCCC(C(=O)O)NC(=O)NC(c2ccc(O)cc2)C(=O)O
CACTVS 3.385OC(=O)[CH](CCCCNC(=O)c1ccc(I)cc1)NC(=O)N[CH](C(O)=O)c2ccc(O)cc2
Name:N~2~-{[(S)-carboxy(4-hydroxyphenyl)methyl]carbamoyl}-N~6~-(4-iodobenzoyl)-L-lysine
ChEMBL: CHEMBL594019
ZINC: ZINC000049756986
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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