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- ChemComp-CI5: (5~{R})-3-(4-carbamimidoylphenyl)-~{N}-[(1~{S})-1-naphthalen-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: CI5
NameName: (5~{R})-3-(4-carbamimidoylphenyl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide

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Chemical information

Composition
Formula: C24H24N4O3 / Number of atoms: 55 / Formula weight: 416.472 / Formal charge: 0
Others

7qhz

Type: non-polymer / PDB classification: HETAIN / Three letter code: CI5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QHZ
History
Create componentDec 14, 2021
Modify descriptorAug 22, 2022
Initial releaseNov 23, 2022
External linksUniChem / ChemSpider / ChEMBL / GtoPharmacology / 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 3.385CC[CH](NC(=O)[CH]1CN(C(=O)O1)c2ccc(cc2)C(N)=N)c3cccc4ccccc34
OpenEye OEToolkits 2.0.7CCC(c1cccc2c1cccc2)NC(=O)C3CN(C(=O)O3)c4ccc(cc4)C(=N)N

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SMILES CANONICAL

CACTVS 3.385CC[C@H](NC(=O)[C@H]1CN(C(=O)O1)c2ccc(cc2)C(N)=N)c3cccc4ccccc34
OpenEye OEToolkits 2.0.7[H]/N=C(/c1ccc(cc1)N2C[C@@H](OC2=O)C(=O)N[C@@H](CC)c3cccc4c3cccc4)\N

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InChI

InChI 1.06InChI=1S/C24H24N4O3/c1-2-20(19-9-5-7-15-6-3-4-8-18(15)19)27-23(29)21-14-28(24(30)31-21)17-12-10-16(11-13-17)22(25)26/h3-13,20-21H,2,14H2,1H3,(H3,25,26)(H,27,29)/t20-,21+/m0/s1

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InChIKey

InChI 1.06CZGQFMWYGXCTGQ-LEWJYISDSA-N

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PDB entries

Showing all 1 items

PDB-7qhz:
Crystal structure of KLK6 in complex with compound DKFZ917

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