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- ChemComp-YIT: N-{4-[(1E)-N-carbamimidoylbutanehydrazonoyl]phenyl}-5-methoxy-1H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: YIT
NameName: N-{4-[(1E)-N-carbamimidoylbutanehydrazonoyl]phenyl}-5-methoxy-1H-indole-2-carboxamide

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Chemical information

Composition
Formula: C21H24N6O2 / Number of atoms: 53 / Formula weight: 392.454 / Formal charge: 0
Others

2yit

Type: non-polymer / PDB classification: HETAIN / Three letter code: YIT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YIT
History
Create componentMay 16, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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(c2cc1cc(OC)ccc1n2)Nc3ccc(\C(=N\NC(=[N@H])N)CCC)cc3
CACTVS 3.370CCCC(=NNC(N)=N)c1ccc(NC(=O)c2[nH]c3ccc(OC)cc3c2)cc1
OpenEye OEToolkits 1.7.2CCCC(=NNC(=N)N)c1ccc(cc1)NC(=O)c2cc3cc(ccc3[nH]2)OC

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SMILES CANONICAL

CACTVS 3.370CCCC(=N\NC(N)=N)/c1ccc(NC(=O)c2[nH]c3ccc(OC)cc3c2)cc1
OpenEye OEToolkits 1.7.2CCC/C(=N\NC(=N)N)/c1ccc(cc1)NC(=O)c2cc3cc(ccc3[nH]2)OC

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InChI

InChI 1.03InChI=1S/C21H24N6O2/c1-3-4-18(26-27-21(22)23)13-5-7-15(8-6-13)24-20(28)19-12-14-11-16(29-2)9-10-17(14)25-19/h5-12,25H,3-4H2,1-2H3,(H,24,28)(H4,22,23,27)/b26-18+

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InChIKey

InChI 1.03IFLKHYHIUCIDRM-NLRVBDNBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(1E)-N-carbamimidoylbutanehydrazonoyl]phenyl}-5-methoxy-1H-indole-2-carboxamide
OpenEye OEToolkits 1.7.2N-[4-[(E)-N-carbamimidamido-C-propyl-carbonimidoyl]phenyl]-5-methoxy-1H-indole-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2yit:
Structural analysis of checkpoint kinase 2 in complex with PV1162, a novel inhibitor

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