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- ChemComp-57R: (4S,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro... -

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Basic information

EntryDatabase: PDB chemical components / ID: 57R
NameName: (4S,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate

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Chemical information

Composition
Formula: C19H26N4O4 / Number of atoms: 53 / Formula weight: 374.434 / Formal charge: 0
Others

5d6f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 57R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5D6F
History
Create componentAug 12, 2015
Initial releaseJan 13, 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 12.01OC3(CCC(OC(=O)NC(C)C)c1c3n(nn1)Cc2ccc(cc2)OC)C
CACTVS 3.385COc1ccc(Cn2nnc3[CH](CC[C](C)(O)c23)OC(=O)NC(C)C)cc1
OpenEye OEToolkits 1.9.2CC(C)NC(=O)OC1CCC(c2c1nnn2Cc3ccc(cc3)OC)(C)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Cn2nnc3[C@H](CC[C@@](C)(O)c23)OC(=O)NC(C)C)cc1
OpenEye OEToolkits 1.9.2CC(C)NC(=O)O[C@H]1CC[C@@](c2c1nnn2Cc3ccc(cc3)OC)(C)O

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InChI

InChI 1.03InChI=1S/C19H26N4O4/c1-12(2)20-18(24)27-15-9-10-19(3,25)17-16(15)21-22-23(17)11-13-5-7-14(26-4)8-6-13/h5-8,12,15,25H,9-11H2,1-4H3,(H,20,24)/t15-,19+/m0/s1

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InChIKey

InChI 1.03CDAJJINZTVFCPA-HNAYVOBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4S,7R)-7-hydroxy-1-(4-methoxybenzyl)-7-methyl-4,5,6,7-tetrahydro-1H-benzotriazol-4-yl propan-2-ylcarbamate
OpenEye OEToolkits 1.9.2[(4S,7R)-1-[(4-methoxyphenyl)methyl]-7-methyl-7-oxidanyl-5,6-dihydro-4H-benzotriazol-4-yl] N-propan-2-ylcarbamate

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PDB entries

Showing all 1 items

PDB-5d6f:
Structure of human methionine aminopeptidase-2 complexed with spiroepoxytriazole inhibitor (+)-31b

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