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- ChemComp-EWS: (2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chloropheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: EWS
NameName: (2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium

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Chemical information

Composition
Formula: C21H22BrClN3O / Number of atoms: 49 / Formula weight: 447.776 / Formal charge: 1
Others

6ccx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EWS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6CCX
History
Create componentFeb 7, 2018
Other modificationMar 2, 2018
Other modificationAug 27, 2018
Other modificationAug 29, 2018
Initial releaseSep 5, 2018
External linksUniChem / ChemSpider / 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

ACDLabs 12.01C3(NC(=O)c1c2cc(ccc2nc1)Br)CC([NH2+]CC3)Cc4ccc(cc4)Cl
CACTVS 3.385Clc1ccc(C[CH]2C[CH](CC[NH2+]2)NC(=O)c3c[nH]c4ccc(Br)cc34)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1CC2CC(CC[NH2+]2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl

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SMILES CANONICAL

CACTVS 3.385Clc1ccc(C[C@@H]2C[C@H](CC[NH2+]2)NC(=O)c3c[nH]c4ccc(Br)cc34)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1C[C@@H]2C[C@H](CC[NH2+]2)NC(=O)c3c[nH]c4c3cc(cc4)Br)Cl

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InChI

InChI 1.03InChI=1S/C21H21BrClN3O/c22-14-3-6-20-18(10-14)19(12-25-20)21(27)26-16-7-8-24-17(11-16)9-13-1-4-15(23)5-2-13/h1-6,10,12,16-17,24-25H,7-9,11H2,(H,26,27)/p+1/t16-,17+/m0/s1

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InChIKey

InChI 1.03GGXKHDYKPGTZBA-DLBZAZTESA-O

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4S)-4-[(5-bromo-1H-indole-3-carbonyl)amino]-2-[(4-chlorophenyl)methyl]piperidin-1-ium
OpenEye OEToolkits 2.0.65-bromanyl-~{N}-[(2~{R},4~{S})-2-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-1~{H}-indole-3-carboxamide

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PDB entries

Showing all 2 items

PDB-6cc9:
NMR data-driven model of GTPase KRas-GMPPNP:Cmpd2 complex tethered to a nanodisc

PDB-6ccx:
NMR data-driven model of GTPase KRas-GMPPNP:Cmpd2 complex tethered to a nanodisc

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