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BioLiP

PDB CCD ID: U15
Number of entries in BioLiP: 1
Chemical formula: C20 H31 N3 O5
InChI: InChI=1S/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/t13-,15+,16+,17-/m0/s1
InChIKey: BMHZOSJVDHAFEE-SVGFKBNWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](O)[CH](N)c1ccc(C)cc1
CACTVS 3.341COC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)c1ccc(C)cc1
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)OC)O)N
ACDLabs 10.04O=C(OC)C(NC(=O)C(NC(=O)C(O)C(N)c1ccc(cc1)C)C)CC(C)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C(C(C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)OC)O)N
Name:METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE;
2-[2-(3-AMINO-2-HYDROXY-3-P-TOLYL-PROPIONYLAMINO)-PROPIONYLAMINO]-4-METHYL-PENTANOIC ACID METHYL ESTER
DrugBank: DB08669
ZINC: ZINC000016052079
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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