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- ChemComp-H7P: (2R)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexy... -

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Basic information

EntryDatabase: PDB chemical components / ID: H7P
NameName: (2R)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide

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Chemical information

Composition
Formula: C24H24ClFN2O / Number of atoms: 53 / Formula weight: 410.912 / Formal charge: 0
Others

6dpq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H7P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DPQ
History
Create componentJun 12, 2018
Initial releaseNov 7, 2018
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / SureChEMBL / 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(c2c1c(ccc(c1)F)ncc2)CCC(CC3)C(C(Nc4ccc(cc4)Cl)=O)C
CACTVS 3.385C[CH]([CH]1CC[CH](CC1)c2ccnc3ccc(F)cc23)C(=O)Nc4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6CC(C1CCC(CC1)c2ccnc3c2cc(cc3)F)C(=O)Nc4ccc(cc4)Cl

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SMILES CANONICAL

CACTVS 3.385C[C@H]([C@H]1CC[C@H](CC1)c2ccnc3ccc(F)cc23)C(=O)Nc4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6C[C@H](C1CCC(CC1)c2ccnc3c2cc(cc3)F)C(=O)Nc4ccc(cc4)Cl

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InChI

InChI 1.03InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1

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InChIKey

InChI 1.03KRTIYQIPSAGSBP-ZACQAIPSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-N-(4-chlorophenyl)-2-[cis-4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
OpenEye OEToolkits 2.0.6(2~{R})-~{N}-(4-chlorophenyl)-2-[4-(6-fluoranylquinolin-4-yl)cyclohexyl]propanamide

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PDB entries

Showing all 3 items

PDB-6dpq:
Mapping the binding trajectory of a suicide inhibitor in human indoleamine 2,3-dioxygenase 1

PDB-6dpr:
Mapping the binding trajectory of a suicide inhibitor in human indoleamine 2,3-dioxygenase 1

PDB-6mq6:
Mapping the binding trajectory of a suicide inhibitor in human indoleamine 2,3-dioxygenase 1

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