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- ChemComp-O51: (3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine... -

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Basic information

EntryDatabase: PDB chemical components / ID: O51
NameName: (3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide

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Chemical information

Composition
Formula: C15H20ClFN4O2 / Number of atoms: 43 / Formula weight: 342.796 / Formal charge: 0
Others

6p9n

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: O51 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6P9N
History
Create componentJun 11, 2019
Initial releaseOct 23, 2019
External linksUniChem / ChemSpider / 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 12.01C(CNC(N2CC(C(Nc1cc(F)c(Cl)cc1)=O)CCC2)=O)N
CACTVS 3.385NCCNC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
OpenEye OEToolkits 2.0.7c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)NCCN)F)Cl

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SMILES CANONICAL

CACTVS 3.385NCCNC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
OpenEye OEToolkits 2.0.7c1cc(c(cc1NC(=O)[C@H]2CCCN(C2)C(=O)NCCN)F)Cl

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InChI

InChI 1.03InChI=1S/C15H20ClFN4O2/c16-12-4-3-11(8-13(12)17)20-14(22)10-2-1-7-21(9-10)15(23)19-6-5-18/h3-4,8,10H,1-2,5-7,9,18H2,(H,19,23)(H,20,22)/t10-/m0/s1

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InChIKey

InChI 1.03DOOFADZXMRBBQU-JTQLQIEISA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
OpenEye OEToolkits 2.0.7(3~{S})-~{N}1-(2-azanylethyl)-~{N}3-(4-chloranyl-3-fluoranyl-phenyl)piperidine-1,3-dicarboxamide

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PDB entries

Showing all 2 items

PDB-6p9n:
CRYSTAL STRUCTURE OF HIV-1 LM/HT CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH (S)-MCG-IV-210.

PDB-6usw:
CRYSTAL STRUCTURE OF HIV-1 LM/HS CLADE A/E CRF01 GP120 CORE IN COMPLEX WITH (S)-MCG-IV-210

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