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BioLiP

PDB CCD ID: EP9
Number of entries in BioLiP: 4
Chemical formula: C30 H41 N3 O7
InChI: InChI=1S/C30H41N3O7/c1-19(2)14-25(28(37)31-24(27(36)17-34)16-21-10-12-23(35)13-11-21)32-29(38)26(15-20(3)4)33-30(39)40-18-22-8-6-5-7-9-22/h5-13,17,19-20,24-27,35-36H,14-16,18H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)/t24-,25-,26-,27+/m0/s1
InChIKey: PAKIBQXHXYRZNI-YIPNQBBMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc2ccc(O)cc2)[CH](O)C=O
ACDLabs 12.01O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(Cc2ccc(O)cc2)C(O)C=O)CC(C)C)CC(C)C
CACTVS 3.370CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)[C@H](O)C=O
OpenEye OEToolkits 1.7.2CC(C)CC(C(=O)NC(Cc1ccc(cc1)O)C(C=O)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2
OpenEye OEToolkits 1.7.2CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)[C@@H](C=O)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
Name:N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-3-hydroxy-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-L-leucinamide;
Z-Leu-Leu-TyrCOCHO, hemiketal form
ZINC: ZINC000066166865
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)(download the PDF file).
  • 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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