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- ChemComp-70X: N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrah... -

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Basic information

EntryDatabase: PDB chemical components / ID: 70X
NameName: N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide

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Chemical information

Composition
Formula: C23H28N4O2 / Number of atoms: 57 / Formula weight: 392.494 / Formal charge: 0
Others

4xx3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 70X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XX3
History
Create componentFeb 10, 2015
Initial releaseFeb 18, 2015
External linksUniChem / ChemSpider / BindingDB / PubChem / SureChEMBL / 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 12.01O=C(NCc1ccccc1)c2cc(ccc2)CN3C(=[N@H])NC(CC3=O)(C)C(C)C
CACTVS 3.385CC(C)[C]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc3ccccc3)C(=N)N1
OpenEye OEToolkits 1.9.2CC(C)C1(CC(=O)N(C(=N)N1)Cc2cccc(c2)C(=O)NCc3ccccc3)C

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@]1(C)CC(=O)N(Cc2cccc(c2)C(=O)NCc3ccccc3)C(=N)N1
OpenEye OEToolkits 1.9.2[H]/N=C\1/N[C@](CC(=O)N1Cc2cccc(c2)C(=O)NCc3ccccc3)(C)C(C)C

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InChI

InChI 1.03InChI=1S/C23H28N4O2/c1-16(2)23(3)13-20(28)27(22(24)26-23)15-18-10-7-11-19(12-18)21(29)25-14-17-8-5-4-6-9-17/h4-12,16H,13-15H2,1-3H3,(H2,24,26)(H,25,29)/t23-/m0/s1

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InChIKey

InChI 1.03OFTSPVADFMQIGQ-QHCPKHFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-benzyl-3-{[(2Z,4S)-2-imino-4-methyl-6-oxo-4-(propan-2-yl)tetrahydropyrimidin-1(2H)-yl]methyl}benzamide
OpenEye OEToolkits 1.9.23-[[(4S)-2-azanylidene-4-methyl-6-oxidanylidene-4-propan-2-yl-1,3-diazinan-1-yl]methyl]-N-(phenylmethyl)benzamide

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PDB entries

Showing all 1 items

PDB-4xx3:
Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium

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