ChemComp-5H8: N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L...

Basic information

• Entry: Database: PDB chemical components / ID: 5H8
• Name: Name: N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-3-methyl-L-valine; Synonyms: (6S,9S)-1-(benzyloxy)-9-(tert-butyl)-6-isobutyl-4-oxido-1,4,7-trioxo-2,5,8-triaza-4-phosphadecan-10-oate

Chemical information

Composition

Formula: C₂₁H₃₄N₃O₇P / Number of atoms: 66 / Formula weight: 471.484 / Formal charge: 0

Others

5dpe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5H8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DPE

History

Create component	Sep 25, 2015
Initial release	Oct 28, 2015
Modify synonyms	Mar 13, 2021

• External links: UniChem / ChemSpider / ChEMBL / PubChem / ZINC / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: c1ccc(COC(=O)NCP(=O)(O)NC(C(NC(C(=O)O)C(C)(C)C)=O)CC(C)C)cc1
• CACTVS 3.385: CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](C(O)=O)C(C)(C)C
• OpenEye OEToolkits 1.9.2: CC(C)CC(C(=O)NC(C(=O)O)C(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O

SMILES CANONICAL

• CACTVS 3.385: CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@H](C(O)=O)C(C)(C)C
• OpenEye OEToolkits 1.9.2: CC(C)C[C@@H](C(=O)N[C@H](C(=O)O)C(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O

InChI

• InChI 1.03: InChI=1S/C21H34N3O7P/c1-14(2)11-16(18(25)23-17(19(26)27)21(3,4)5)24-32(29,30)13-22-20(28)31-12-15-9-7-6-8-10-15/h6-10,14,16-17H,11-13H2,1-5H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/t16-,17+/m0/s1

InChIKey

• InChI 1.03: UVHGRCZPFAMOFG-DLBZAZTESA-N

SYSTEMATIC NAME

• ACDLabs 12.01: N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-3-methyl-L-valine
• OpenEye OEToolkits 1.9.2: (2S)-3,3-dimethyl-2-[[(2S)-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid

PDB entries

Showing all 1 items

PDB-5dpe:
Thermolysin in complex with inhibitor.