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- ChemComp-58C: cis-4-{[2-(1H-benzimidazol-5-ylamino)quinazolin-8-yl]oxy}cyclohexanol -

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Basic information

EntryDatabase: PDB chemical components / ID: 58C
NameName: cis-4-{[2-(1H-benzimidazol-5-ylamino)quinazolin-8-yl]oxy}cyclohexanol

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Chemical information

Composition
Formula: C21H21N5O2 / Number of atoms: 49 / Formula weight: 375.424 / Formal charge: 0
Others

5d7a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 58C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5D7A
History
Create componentAug 20, 2015
Initial releaseAug 17, 2016
External linksUniChem / ChemSpider / ChEMBL / 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 12.01c12cccc(c1nc(nc2)Nc4ccc3c(ncn3)c4)OC5CCC(CC5)O
CACTVS 3.385O[CH]1CC[CH](CC1)Oc2cccc3cnc(Nc4ccc5[nH]cnc5c4)nc23
OpenEye OEToolkits 1.9.2c1cc2cnc(nc2c(c1)OC3CCC(CC3)O)Nc4ccc5c(c4)nc[nH]5

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CC[C@H](CC1)Oc2cccc3cnc(Nc4ccc5[nH]cnc5c4)nc23
OpenEye OEToolkits 1.9.2c1cc2cnc(nc2c(c1)OC3CCC(CC3)O)Nc4ccc5c(c4)nc[nH]5

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InChI

InChI 1.03InChI=1S/C21H21N5O2/c27-15-5-7-16(8-6-15)28-19-3-1-2-13-11-22-21(26-20(13)19)25-14-4-9-17-18(10-14)24-12-23-17/h1-4,9-12,15-16,27H,5-8H2,(H,23,24)(H,22,25,26)/t15-,16+

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InChIKey

InChI 1.03FYWRWBSYRGSWIQ-IYBDPMFKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01cis-4-{[2-(1H-benzimidazol-5-ylamino)quinazolin-8-yl]oxy}cyclohexanol
OpenEye OEToolkits 1.9.24-[2-(1H-benzimidazol-5-ylamino)quinazolin-8-yl]oxycyclohexan-1-ol

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PDB entries

Showing all 1 items

PDB-5d7a:
Crystal structure of the kinase domain of TRAF2 and NCK-interacting protein kinase with NCB-0846

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