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- ChemComp-AJT: ~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[(2~{S})-pyrrolidin-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: AJT
NameName: ~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[(2~{S})-pyrrolidin-2-yl]carbonylamino]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide

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Chemical information

Composition
Formula: C25H31N7O3 / Number of atoms: 66 / Formula weight: 477.559 / Formal charge: 0
Others

7qc2

Type: non-polymer / PDB classification: HETAIN / Three letter code: AJT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QC2
History
Create componentNov 30, 2021
Initial releaseMay 4, 2022
Modify descriptorAug 22, 2022
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

CACTVS 3.385O=C(NC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[CH]5CCCN5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCC(CC4)NC(=O)C5CCCN5

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SMILES CANONICAL

CACTVS 3.385O=C(NC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[C@@H]5CCCN5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCC(CC4)NC(=O)[C@@H]5CCCN5

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InChI

InChI 1.06InChI=1S/C25H31N7O3/c33-23(20-6-3-9-26-20)29-18-7-12-32(13-8-18)25(35)31-22-21(27-10-11-28-22)24(34)30-19-14-16-4-1-2-5-17(16)15-19/h1-2,4-5,10-11,18-20,26H,3,6-9,12-15H2,(H,29,33)(H,30,34)(H,28,31,35)/t20-/m0/s1

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InChIKey

InChI 1.06ZDFMGZGZVIOGCH-FQEVSTJZSA-N

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PDB entries

Showing all 1 items

PDB-7qc2:
Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline-tRNA ligase) from Plasmodium falciparum in complex with MAT334 and L-Proline

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