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- ChemComp-MQV: 7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-[2-chloro-... -

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Basic information

EntryDatabase: PDB chemical components / ID: MQV
NameName: 7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-[2-chloro-6-(pyridin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine

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Chemical information

Composition
Formula: C23H20ClN7 / Number of atoms: 51 / Formula weight: 429.905 / Formal charge: 0
Others

6oi8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MQV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OI8
History
Create componentApr 11, 2019
Initial releaseJul 31, 2019
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

ACDLabs 12.01C2C1C(N)C1CN2c4nc3nc(N)ncc3cc4c5c(Cl)cccc5c6cnccc6
CACTVS 3.385NC1[CH]2CN(C[CH]12)c3nc4nc(N)ncc4cc3c5c(Cl)cccc5c6cccnc6
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CC5C(C4)C5N)N)c6cccnc6

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SMILES CANONICAL

CACTVS 3.385NC1[C@H]2CN(C[C@@H]12)c3nc4nc(N)ncc4cc3c5c(Cl)cccc5c6cccnc6
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4C[C@@H]5[C@H](C4)C5N)N)c6cccnc6

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InChI

InChI 1.03InChI=1S/C23H20ClN7/c24-18-5-1-4-14(12-3-2-6-27-8-12)19(18)15-7-13-9-28-23(26)30-21(13)29-22(15)31-10-16-17(11-31)20(16)25/h1-9,16-17,20H,10-11,25H2,(H2,26,28,29,30)/t16-,17+,20+

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InChIKey

InChI 1.03HVHSJCXSXVCTSR-YRWFTTLQSA-N

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SYSTEMATIC NAME

ACDLabs 12.017-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-[2-chloro-6-(pyridin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine
OpenEye OEToolkits 2.0.77-[(1~{R},5~{S})-6-azanyl-3-azabicyclo[3.1.0]hexan-3-yl]-6-(2-chloranyl-6-pyridin-3-yl-phenyl)pyrido[2,3-d]pyrimidin-2-amine

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PDB entries

Showing all 1 items

PDB-6oi8:
Crystal Structure of Haemophilus Influenzae Biotin Carboxylase Complexed with 7-((1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-6-(2-chloro-6-(pyridin-3-yl)phenyl)pyrido[2,3-d]pyrimidin-2-amine

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