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- ChemComp-ONO: 2-[2-({[4-(DIAMINOMETHYL)PHENYL]AMINO}CARBONYL)-6-METHOXYPYRIDIN-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ONO
NameName: 2-[2-({[4-(diaminomethyl)phenyl]amino}carbonyl)-6-methoxypyridin-3-yl]-5-{[(1-formyl-2,2-dimethylpropyl)amino]carbonyl}benzoic acid

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Chemical information

Composition
Formula: C28H31N5O6 / Number of atoms: 70 / Formula weight: 533.576 / Formal charge: 0
Others

2ayw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ONO / Model coordinates PDB-ID: 2AYW
History
Create componentOct 11, 2005
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=CC(NC(=O)c3ccc(c1c(nc(OC)cc1)C(=O)Nc2ccc(cc2)C(N)N)c(C(=O)O)c3)C(C)(C)C
CACTVS 3.341COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[CH](C=O)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)N
OpenEye OEToolkits 1.5.0CC(C)(C)C(C=O)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3ccc(cc3)C(N)N)OC

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SMILES CANONICAL

CACTVS 3.341COc1ccc(c2ccc(cc2C(O)=O)C(=O)N[C@H](C=O)C(C)(C)C)c(n1)C(=O)Nc3ccc(cc3)C(N)N
OpenEye OEToolkits 1.5.0CC(C)(C)[C@@H](C=O)NC(=O)c1ccc(c(c1)C(=O)O)c2ccc(nc2C(=O)Nc3ccc(cc3)C(N)N)OC

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InChI

InChI 1.03InChI=1S/C28H31N5O6/c1-28(2,3)21(14-34)32-25(35)16-7-10-18(20(13-16)27(37)38)19-11-12-22(39-4)33-23(19)26(36)31-17-8-5-15(6-9-17)24(29)30/h5-14,21,24H,29-30H2,1-4H3,(H,31,36)(H,32,35)(H,37,38)/t21-/m1/s1

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InChIKey

InChI 1.03XTFRBCPDFSHPBF-OAQYLSRUSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(2-{[4-(diaminomethyl)phenyl]carbamoyl}-6-methoxypyridin-3-yl)-5-{[(1S)-1-formyl-2,2-dimethylpropyl]carbamoyl}benzoic acid
OpenEye OEToolkits 1.5.02-[2-[[4-(diaminomethyl)phenyl]carbamoyl]-6-methoxy-pyridin-3-yl]-5-[[(2S)-3,3-dimethyl-1-oxo-butan-2-yl]carbamoyl]benzoic acid

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PDB entries

Showing all 1 items

PDB-2ayw:
Crystal Structure of the complex formed between trypsin and a designed synthetic highly potent inhibitor in the presence of benzamidine at 0.97 A resolution

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