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- ChemComp-6NG: N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6NG
NameName: N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide

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Chemical information

Composition
Formula: C22H38N3O5P / Number of atoms: 69 / Formula weight: 455.528 / Formal charge: 0
Others

5jss

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6NG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5JSS
History
Create componentMay 9, 2016
Initial releaseDec 21, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01c1ccccc1COC(=O)NCP(NC(C(NCC(C)C(C)(C)C)=O)CC(C)C)(=O)O
CACTVS 3.385CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)(C)C
OpenEye OEToolkits 2.0.4CC(C)CC(C(=O)NCC(C)C(C)(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O

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SMILES CANONICAL

CACTVS 3.385CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)NC[C@H](C)C(C)(C)C
OpenEye OEToolkits 2.0.4C[C@@H](CNC(=O)[C@H](CC(C)C)NP(=O)(CNC(=O)OCc1ccccc1)O)C(C)(C)C

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InChI

InChI 1.03InChI=1S/C22H38N3O5P/c1-16(2)12-19(20(26)23-13-17(3)22(4,5)6)25-31(28,29)15-24-21(27)30-14-18-10-8-7-9-11-18/h7-11,16-17,19H,12-15H2,1-6H3,(H,23,26)(H,24,27)(H2,25,28,29)/t17-,19-/m0/s1

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InChIKey

InChI 1.03XXIXMIAOXNBYOY-HKUYNNGSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide
OpenEye OEToolkits 2.0.4~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{R})-2,3,3-trimethylbutyl]amino]pentan-2-yl]-(phenylmethoxycarbonylaminomethyl)phosphonamidic acid

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PDB entries

Showing all 2 items

PDB-5jss:
Thermolysin in complex with JC149.

PDB-5l3u:
Thermolysin in complex with JC149 (MPD cryo protectant)

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