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- ChemComp-43I: 3-azanyl-6-chloranyl-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 43I
NameName: 3-azanyl-6-chloranyl-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-piperazin-1-yl]pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C23H31Cl2N7O / Number of atoms: 64 / Formula weight: 492.445 / Formal charge: 0
Others

8hnn

Type: non-polymer / PDB classification: HETAIN / Three letter code: 43I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HNN
History
Create componentJan 4, 2023
Initial releaseNov 29, 2023
External linksUniChem / ChemSpider / 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]1CN(CCN1C2CCN(CC2)Cc3ccc(Cl)cc3)c4nc(N)c(nc4Cl)C(N)=O
OpenEye OEToolkits 2.0.7CCC1CN(CCN1C2CCN(CC2)Cc3ccc(cc3)Cl)c4c(nc(c(n4)N)C(=O)N)Cl

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SMILES CANONICAL

CACTVS 3.385CC[C@H]1CN(CCN1C2CCN(CC2)Cc3ccc(Cl)cc3)c4nc(N)c(nc4Cl)C(N)=O
OpenEye OEToolkits 2.0.7CC[C@H]1CN(CCN1C2CCN(CC2)Cc3ccc(cc3)Cl)c4c(nc(c(n4)N)C(=O)N)Cl

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InChI

InChI 1.06InChI=1S/C23H31Cl2N7O/c1-2-17-14-31(23-20(25)28-19(22(27)33)21(26)29-23)11-12-32(17)18-7-9-30(10-8-18)13-15-3-5-16(24)6-4-15/h3-6,17-18H,2,7-14H2,1H3,(H2,26,29)(H2,27,33)/t17-/m0/s1

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InChIKey

InChI 1.06UYDYJFWSPRQEAX-KRWDZBQOSA-N

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PDB entries

Showing all 1 items

PDB-8hnn:
Structure of CXCR3 complexed with antagonist SCH546738

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