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- ChemComp-9NU: (2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9NU
NameName: (2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C32H40N6O5 / Number of atoms: 83 / Formula weight: 588.697 / Formal charge: 0
Others

5g0w

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9NU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5G0W
History
Create componentMar 22, 2016
Initial releaseNov 30, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385CNC(=O)[CH]1C[CH](CN1C(=O)c2ccccc2)NC(=O)[CH](NC(=O)c3ccc(Cn4cccn4)cc3)[CH](C)OC(C)(C)C
OpenEye OEToolkits 1.7.6CC(C(C(=O)NC1CC(N(C1)C(=O)c2ccccc2)C(=O)NC)NC(=O)c3ccc(cc3)Cn4cccn4)OC(C)(C)C

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c2ccccc2)NC(=O)[C@@H](NC(=O)c3ccc(Cn4cccn4)cc3)[C@@H](C)OC(C)(C)C
OpenEye OEToolkits 1.7.6C[C@H]([C@@H](C(=O)N[C@H]1C[C@H](N(C1)C(=O)c2ccccc2)C(=O)NC)NC(=O)c3ccc(cc3)Cn4cccn4)OC(C)(C)C

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InChI

InChI 1.03InChI=1S/C32H40N6O5/c1-21(43-32(2,3)4)27(36-28(39)23-14-12-22(13-15-23)19-37-17-9-16-34-37)30(41)35-25-18-26(29(40)33-5)38(20-25)31(42)24-10-7-6-8-11-24/h6-17,21,25-27H,18-20H2,1-5H3,(H,33,40)(H,35,41)(H,36,39)/t21-,25+,26+,27+/m1/s1

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InChIKey

InChI 1.03CTUBNTAXILQBGR-FBZFJNBBSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5g0w:
InhA in complex with a DNA encoded library hit

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