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- ChemComp-EAS: 5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: EAS
NameName: 5-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide

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Chemical information

Composition
Formula: C25H27Cl2N5O / Number of atoms: 60 / Formula weight: 484.421 / Formal charge: 0
Others

6bvj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EAS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BVJ
History
Create componentDec 17, 2017
Initial releaseOct 24, 2018
External linksUniChem / ChemSpider / BindingDB / 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

ACDLabs 12.01n5c1ccc(Cl)cc1c(CC(C(NC4CCN(Cc3c2c(ccc(Cl)c2)nc3)CC4)=O)N)c5
CACTVS 3.385N[CH](Cc1c[nH]c2ccc(Cl)cc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)c(c[nH]2)CC(C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)NC3CCN(CC3)Cc4c[nH]c5ccc(Cl)cc45
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)c(c[nH]2)C[C@@H](C(=O)NC3CCN(CC3)Cc4c[nH]c5c4cc(cc5)Cl)N

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InChI

InChI 1.03InChI=1S/C25H27Cl2N5O/c26-17-1-3-23-20(10-17)15(12-29-23)9-22(28)25(33)31-19-5-7-32(8-6-19)14-16-13-30-24-4-2-18(27)11-21(16)24/h1-4,10-13,19,22,29-30H,5-9,14,28H2,(H,31,33)/t22-/m0/s1

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InChIKey

InChI 1.03BJPLGTMYTDRCKD-QFIPXVFZSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-chloro-N-{1-[(5-chloro-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
OpenEye OEToolkits 2.0.6(2~{S})-2-azanyl-3-(5-chloranyl-1~{H}-indol-3-yl)-~{N}-[1-[(5-chloranyl-1~{H}-indol-3-yl)methyl]piperidin-4-yl]propanamide

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PDB entries

Showing all 1 items

PDB-6bvj:
Ras:SOS:Ras in complex with a small molecule activator

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