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- ChemComp-2AZ: N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4-DIHYDROPYRR... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2AZ
NameName: N-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxo-3,4-dihydropyrrolo[2,1-F][1,2,4]triazin-2-yl)(cyclopropyl)methyl]-4-methylbenzamide

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Chemical information

Composition
Formula: C28H30ClN5O2 / Number of atoms: 66 / Formula weight: 504.023 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2AZ
History
Create componentApr 7, 2006
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 10.04O=C(c1ccc(cc1)C)N(CCCN)C(C2=Nn4c(C(=O)N2Cc3ccccc3)c(Cl)cc4)C5CC5
CACTVS 3.341Cc1ccc(cc1)C(=O)N(CCCN)[CH](C2CC2)C3=Nn4ccc(Cl)c4C(=O)N3Cc5ccccc5
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C(=O)N(CCCN)C(C2CC2)C3=Nn4ccc(c4C(=O)N3Cc5ccccc5)Cl

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(cc1)C(=O)N(CCCN)[C@H](C2CC2)C3=Nn4ccc(Cl)c4C(=O)N3Cc5ccccc5
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)C(=O)N(CCCN)[C@H](C2CC2)C3=Nn4ccc(c4C(=O)N3Cc5ccccc5)Cl

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InChI

InChI 1.03InChI=1S/C28H30ClN5O2/c1-19-8-10-22(11-9-19)27(35)32(16-5-15-30)24(21-12-13-21)26-31-34-17-14-23(29)25(34)28(36)33(26)18-20-6-3-2-4-7-20/h2-4,6-11,14,17,21,24H,5,12-13,15-16,18,30H2,1H3/t24-/m1/s1

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InChIKey

InChI 1.03IKORZPHBTIOSSU-XMMPIXPASA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)(cyclopropyl)methyl]-4-methylbenzamide
OpenEye OEToolkits 1.5.0N-(3-aminopropyl)-N-[(R)-[5-chloro-4-oxo-3-(phenylmethyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-cyclopropyl-methyl]-4-methyl-benzamide

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PDB entries

Showing all 1 items

PDB-2gm1:
Crystal structure of the mitotic kinesin eg5 in complex with mg-adp and n-(3-aminopropyl)-n-((3-benzyl-5-chloro-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)(cyclopropyl)methyl)-4-methylbenzamide

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