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BioLiP

PDB CCD ID: U17
Number of entries in BioLiP: 1
Chemical formula: C17 H33 N3 O6
InChI: InChI=1S/C17H33N3O6/c1-5-6-7-11(18)14(22)16(24)20-13(9-21)15(23)19-12(8-10(2)3)17(25)26-4/h10-14,21-22H,5-9,18H2,1-4H3,(H,19,23)(H,20,24)/t11-,12+,13+,14+/m1/s1
InChIKey: ZERLQNOHSLWIIV-RFGFWPKPSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC(C(=O)OC)CC(C)C)C(NC(=O)C(O)C(N)CCCC)CO
OpenEye OEToolkits 1.5.0CCCCC(C(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)OC)O)N
CACTVS 3.341CCCC[CH](N)[CH](O)C(=O)N[CH](CO)C(=O)N[CH](CC(C)C)C(=O)OC
CACTVS 3.341CCCC[C@@H](N)[C@H](O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)OC
OpenEye OEToolkits 1.5.0CCCC[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)OC)O)N
Name:METHYL N-[(2S,3R)-3-AMINO-2-HYDROXYHEPTANOYL]-L-SERYL-L-LEUCINATE;
2-[2-(3-AMINO-2-HYDROXY-HEPTANOYLAMINO)-3-HYDROXY-PROPIONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER
ZINC: ZINC000014965717
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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