ChemComp-5H9: N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L...

Basic information

• Entry: Database: PDB chemical components / ID: 5H9
• Name: Name: N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-4-methyl-L-leucine; Synonyms: (6S,9S)-1-(benzyloxy)-6-isobutyl-9-neopentyl-4-oxido-1,4,7-trioxo-2,5,8-triaza-4-phosphadecan-10-oate

Chemical information

Composition

Formula: C₂₂H₃₆N₃O₇P / Number of atoms: 69 / Formula weight: 485.511 / Formal charge: 0

Others

5dpf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5H9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5DPF

History

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

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: c1ccc(COC(=O)NCP(=O)(O)NC(C(NC(C(=O)O)CC(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](CC(C)(C)C)C(O)=O
• OpenEye OEToolkits 1.9.2: CC(C)CC(C(=O)NC(CC(C)(C)C)C(=O)O)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](CC(C)(C)C)C(O)=O
• OpenEye OEToolkits 1.9.2: CC(C)C[C@@H](C(=O)N[C@@H](CC(C)(C)C)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O

InChI

• InChI 1.03: InChI=1S/C22H36N3O7P/c1-15(2)11-17(19(26)24-18(20(27)28)12-22(3,4)5)25-33(30,31)14-23-21(29)32-13-16-9-7-6-8-10-16/h6-10,15,17-18H,11-14H2,1-5H3,(H,23,29)(H,24,26)(H,27,28)(H2,25,30,31)/t17-,18-/m0/s1

InChIKey

• InChI 1.03: DFAPONQEYRMEDO-ROUUACIJSA-N

SYSTEMATIC NAME

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

PDB entries

Showing all 1 items

PDB-5dpf:
Thermolysin in complex with inhibitor.