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- ChemComp-ZXP: (1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]pipe... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZXP
NameName: (1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide

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Chemical information

Composition
Formula: C26H33ClN4O4 / Number of atoms: 68 / Formula weight: 501.018 / Formal charge: 0
Others

8six

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZXP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8SIX
History
Create componentApr 17, 2023
Initial releaseNov 1, 2023
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01OC1COCC1(C)N1CCN(CC1)c1cc2cc(NC(=O)C3CC43CCOCC4)ncc2cc1Cl
CACTVS 3.385C[C]1(COC[CH]1O)N2CCN(CC2)c3cc4cc(NC(=O)[CH]5CC56CCOCC6)ncc4cc3Cl
OpenEye OEToolkits 2.0.7CC1(COCC1O)N2CCN(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)C5CC56CCOCC6

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SMILES CANONICAL

CACTVS 3.385C[C@]1(COC[C@@H]1O)N2CCN(CC2)c3cc4cc(NC(=O)[C@H]5CC56CCOCC6)ncc4cc3Cl
OpenEye OEToolkits 2.0.7C[C@]1(COC[C@@H]1O)N2CCN(CC2)c3cc4cc(ncc4cc3Cl)NC(=O)[C@H]5CC56CCOCC6

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InChI

InChI 1.06InChI=1S/C26H33ClN4O4/c1-25(16-35-15-22(25)32)31-6-4-30(5-7-31)21-11-17-12-23(28-14-18(17)10-20(21)27)29-24(33)19-13-26(19)2-8-34-9-3-26/h10-12,14,19,22,32H,2-9,13,15-16H2,1H3,(H,28,29,33)/t19-,22+,25-/m1/s1

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InChIKey

InChI 1.06ISEBFQYGEPKLRU-RZTXVSJASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-N-(7-chloro-6-{4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl}isoquinolin-3-yl)-6-oxaspiro[2.5]octane-1-carboxamide
OpenEye OEToolkits 2.0.7(2~{S})-~{N}-[7-chloranyl-6-[4-[(3~{R},4~{R})-3-methyl-4-oxidanyl-oxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide

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PDB entries

Showing all 1 items

PDB-8six:
Structure of Compound 13 bound to the CHK1 10-point mutant

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