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- ChemComp-8W3: 2-amino-4-((R)-1-((R,Z)-6-(5-chloro-2-methoxybenzyl)-7-oxo-3-(phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8W3
NameName: 2-amino-4-((R)-1-((R,Z)-6-(5-chloro-2-methoxybenzyl)-7-oxo-3-(phenoxyimino)-1,4-diazepane-1-carboxamido)propyl)benzoic
Synonyms: 2-azanyl-4-[(1R)-1-[[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-7-oxidanylidene-3-phenoxyimino-1,4-diazepan-1-yl]

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Chemical information

Composition
Formula: C30H32ClN5O6 / Number of atoms: 74 / Formula weight: 594.058 / Formal charge: 0
Others

5yjm

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YJM
History
Create componentOct 12, 2017
Modify nameDec 18, 2017
Initial releaseDec 27, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / GtoPharmacology / 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

CACTVS 3.385CC[CH](NC(=O)N1CC(NC[CH](Cc2cc(Cl)ccc2OC)C1=O)=NOc3ccccc3)c4ccc(C(O)=O)c(N)c4
OpenEye OEToolkits 2.0.6CCC(c1ccc(c(c1)N)C(=O)O)NC(=O)N2CC(=NOc3ccccc3)NCC(C2=O)Cc4cc(ccc4OC)Cl

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](NC(=O)N1CC(/NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)=N/Oc3ccccc3)c4ccc(C(O)=O)c(N)c4
OpenEye OEToolkits 2.0.6CC[C@H](c1ccc(c(c1)N)C(=O)O)NC(=O)N2C/C(=N/Oc3ccccc3)/NC[C@H](C2=O)Cc4cc(ccc4OC)Cl

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InChI

InChI 1.03InChI=1S/C30H32ClN5O6/c1-3-25(18-9-11-23(29(38)39)24(32)15-18)34-30(40)36-17-27(35-42-22-7-5-4-6-8-22)33-16-20(28(36)37)13-19-14-21(31)10-12-26(19)41-2/h4-12,14-15,20,25H,3,13,16-17,32H2,1-2H3,(H,33,35)(H,34,40)(H,38,39)/t20-,25-/m1/s1

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InChIKey

InChI 1.03LHASZEBEQGPCFM-CJFMBICVSA-N

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PDB entries

Showing all 1 items

PDB-5yjm:
Human chymase in complex with 7-oxo-3-(phenoxyimino)-1,4-diazepane derivative

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