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- ChemComp-K0X: (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentaa... -

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Basic information

EntryDatabase: PDB chemical components / ID: K0X
NameName: (7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
Synonyms: UNC2541

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Chemical information

Composition
Formula: C24H34FN7O2 / Number of atoms: 68 / Formula weight: 471.571 / Formal charge: 0
Others

5k0x

Type: NON-POLYMER / PDB classification: HETAIN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K0X
History
Create componentMay 20, 2016
Initial releaseFeb 22, 2017
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / PubChem / SureChEMBL / ZINC / 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 12.01C1CCCNC(=O)C(N)CCCCNc2c(cnc(NCC1)n2)C(=O)NCc3ccc(cc3)F
CACTVS 3.385N[CH]1CCCCNc2nc(NCCCCCCNC1=O)ncc2C(=O)NCc3ccc(F)cc3
OpenEye OEToolkits 2.0.4c1cc(ccc1CNC(=O)c2cnc3nc2NCCCCC(C(=O)NCCCCCCN3)N)F

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SMILES CANONICAL

CACTVS 3.385N[C@H]1CCCCNc2nc(NCCCCCCNC1=O)ncc2C(=O)NCc3ccc(F)cc3
OpenEye OEToolkits 2.0.4c1cc(ccc1CNC(=O)c2cnc3nc2NCCCC[C@@H](C(=O)NCCCCCCN3)N)F

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InChI

InChI 1.03InChI=1S/C24H34FN7O2/c25-18-10-8-17(9-11-18)15-30-22(33)19-16-31-24-29-14-5-2-1-4-13-28-23(34)20(26)7-3-6-12-27-21(19)32-24/h8-11,16,20H,1-7,12-15,26H2,(H,28,34)(H,30,33)(H2,27,29,31,32)/t20-/m0/s1

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InChIKey

InChI 1.03ONIHBIZGUJZDHG-FQEVSTJZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(7S)-7-amino-N-[(4-fluorophenyl)methyl]-8-oxo-2,9,16,18,21-pentaazabicyclo[15.3.1]henicosa-1(21),17,19-triene-20-carboxamide
OpenEye OEToolkits 2.0.4(7~{S})-7-azanyl-~{N}-[(4-fluorophenyl)methyl]-8-oxidanylidene-2,9,16,18,21-pentazabicyclo[15.3.1]henicosa-1(20),17(21),18-triene-20-carboxamide

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PDB entries

Showing all 1 items

PDB-5k0x:
Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC2541

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