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- ChemComp-6T2: 1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quino... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 6T2
NameName: 1-(2-{5-[(3-Methyloxetan-3-yl)methoxy]-1H-benzimidazol-1-yl}quinolin-8-yl)piperidin-4-amine
Synonyms: Crenolanib
Commentinhibitor*YM

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Chemical information

Composition
Formula: C26H29N5O2 / Number of atoms: 62 / Formula weight: 443.541 / Formal charge: 0
Others

5lby

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6T2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LBY
History
Create componentJun 17, 2016
Modify synonymsJul 15, 2016
Initial releaseNov 29, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / 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

CACTVS 3.385CC1(COC1)COc2ccc3n(cnc3c2)c4ccc5cccc(N6CCC(N)CC6)c5n4
OpenEye OEToolkits 2.0.5CC1(COC1)COc2ccc3c(c2)ncn3c4ccc5cccc(c5n4)N6CCC(CC6)N

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SMILES CANONICAL

CACTVS 3.385CC1(COC1)COc2ccc3n(cnc3c2)c4ccc5cccc(N6CCC(N)CC6)c5n4
OpenEye OEToolkits 2.0.5CC1(COC1)COc2ccc3c(c2)ncn3c4ccc5cccc(c5n4)N6CCC(CC6)N

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InChI

InChI 1.03InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3

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InChIKey

InChI 1.03DYNHJHQFHQTFTP-UHFFFAOYSA-N

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PDB entries

Showing all 4 items

PDB-5lby:
Structure of the human quinone reductase 2 (NQO2) in complex with crenolanib

PDB-6bqp:
Crystal Structure of the Human CAMKK2B in complex with Crenolanib

PDB-6joi:
Crystal structure of PDGFRA T674I in complex with crenolanib by co-crystallization

PDB-6joj:
Crystal structure of PDGFRA T674I in complex with crenolanib by soaking

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