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- ChemComp-43T: 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 43T
NameName: 3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide

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Chemical information

Composition
Formula: C24H29FN4O2 / Number of atoms: 60 / Formula weight: 424.511 / Formal charge: 0
Others

4s1g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 43T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4S1G
History
Create componentJan 30, 2015
Initial releaseFeb 25, 2015
External linksUniChem / ChemSpider / 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 12.01O=C(NC(c1ccccc1)C)c2cc(cc(F)c2)CN3C(=NC(CC3=O)(C)C(C)C)N
CACTVS 3.385CC(C)[C]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[CH](C)c3ccccc3)C(=N1)N
OpenEye OEToolkits 1.7.6CC(C)C1(CC(=O)N(C(=N1)N)Cc2cc(cc(c2)F)C(=O)NC(C)c3ccccc3)C

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c3ccccc3)C(=N1)N
OpenEye OEToolkits 1.7.6C[C@@H](c1ccccc1)NC(=O)c2cc(cc(c2)F)CN3C(=O)C[C@@](N=C3N)(C)C(C)C

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InChI

InChI 1.03InChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/m0/s1

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InChIKey

InChI 1.03PGSGWIDQXZCHJL-FYSMJZIKSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide
OpenEye OEToolkits 1.7.63-[[(4S)-2-azanyl-4-methyl-6-oxidanylidene-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-5-fluoranyl-N-[(1S)-1-phenylethyl]benzamide

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PDB entries

Showing all 1 items

PDB-4s1g:
Renin in complex with (S)-1-(3-fluoro-5-(((S)-1-phenylethyl)carbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium

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