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- ChemComp-8R3: 3-[2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8R3
NameName: 3-[2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]ethanoylamino]benzoic acid

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Chemical information

Composition
Formula: C24H28ClN5O5 / Number of atoms: 63 / Formula weight: 501.963 / Formal charge: 0
Others

5y9l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8R3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y9L
History
Create componentAug 29, 2017
Initial releaseNov 29, 2017
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 3.385COc1ccc(Cl)cc1C[CH]2CNC(CN(CC(=O)Nc3cccc(c3)C(O)=O)C2=O)=NN(C)C
OpenEye OEToolkits 2.0.6CN(C)N=C1CN(C(=O)C(CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3cccc(c3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Cl)cc1C[C@@H]2CNC(/CN(CC(=O)Nc3cccc(c3)C(O)=O)C2=O)=N\N(C)C
OpenEye OEToolkits 2.0.6CN(C)/N=C\1/CN(C(=O)[C@@H](CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3cccc(c3)C(=O)O

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InChI

InChI 1.03InChI=1S/C24H28ClN5O5/c1-29(2)28-21-13-30(14-22(31)27-19-6-4-5-15(11-19)24(33)34)23(32)17(12-26-21)9-16-10-18(25)7-8-20(16)35-3/h4-8,10-11,17H,9,12-14H2,1-3H3,(H,26,28)(H,27,31)(H,33,34)/t17-/m1/s1

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InChIKey

InChI 1.03STRUTOBZXDUGAL-QGZVFWFLSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[2-[(3~{Z},6~{R})-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]ethanoylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-5y9l:
Human kallikrein 7 in complex with 1,3,6-trisubstituted 1,4-diazepane-7-one

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