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BioLiP

PDB CCD ID: U16
Number of entries in BioLiP: 1
Chemical formula: C22 H35 N3 O5
InChI: InChI=1S/C22H35N3O5/c1-12(2)11-17(22(29)30-6)25-20(27)14(5)24-21(28)19(26)18(23)16-9-7-15(8-10-16)13(3)4/h7-10,12-14,17-19,26H,11,23H2,1-6H3,(H,24,28)(H,25,27)/t14-,17+,18+,19-/m0/s1
InChIKey: WIWZNHHLFMPGGO-PIKADFDJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](O)[CH](N)c1ccc(cc1)C(C)C
ACDLabs 10.04O=C(OC)C(NC(=O)C(NC(=O)C(O)C(N)c1ccc(cc1)C(C)C)C)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)C[C@H](C(=O)OC)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](c1ccc(cc1)C(C)C)N)O
CACTVS 3.341COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)c1ccc(cc1)C(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)OC)NC(=O)C(C)NC(=O)C(C(c1ccc(cc1)C(C)C)N)O
Name:METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE;
2-{2-[3-AMINO-2-HYDROXY-3-(4-ISOPROPYL-PHENYL)-PROPIONYLAMINO]-PROPIONYLAMINO}-4-METHYL-PENTANOIC ACID METHYL ESTER
DrugBank: DB08670
ZINC: ZINC000016052056
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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