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- ChemComp-9XM: [(2~{R},3~{S})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quina... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9XM
NameName: [(2~{R},3~{S})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanylidene-propyl]piperidin-3-yl] ~{N}-[4-[[3-(2,3-dihydro-1~{H}-inden-2-ylcarbamoyl)pyrazin-2-yl]carbamoyl] ...Name: [(2~{R},3~{S})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanylidene-propyl]piperidin-3-yl] ~{N}-[4-[[3-(2,3-dihydro-1~{H}-inden-2-ylcarbamoyl)pyrazin-2-yl]carbamoyl]piperazin-1-yl]sulfonylcarbamate

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Chemical information

Composition
Formula: C36H38BrClN10O8S / Number of atoms: 95 / Formula weight: 886.171 / Formal charge: 0
Others

7qc1

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9XM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QC1
History
Create componentNov 22, 2021
Initial releaseDec 8, 2021
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 3.385Clc1cc2C(=O)N(CC(=O)C[CH]3NCCC[CH]3OC(=O)N[S](=O)(=O)N4CCN(CC4)C(=O)Nc5nccnc5C(=O)NC6Cc7ccccc7C6)C=Nc2cc1Br
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCN(CC4)S(=O)(=O)NC(=O)OC5CCCNC5CC(=O)CN6C=Nc7cc(c(cc7C6=O)Cl)Br

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SMILES CANONICAL

CACTVS 3.385Clc1cc2C(=O)N(CC(=O)C[C@H]3NCCC[C@@H]3OC(=O)N[S](=O)(=O)N4CCN(CC4)C(=O)Nc5nccnc5C(=O)NC6Cc7ccccc7C6)C=Nc2cc1Br
OpenEye OEToolkits 2.0.7c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCN(CC4)S(=O)(=O)NC(=O)O[C@H]5CCCN[C@@H]5CC(=O)CN6C=Nc7cc(c(cc7C6=O)Cl)Br

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InChI

InChI 1.06InChI=1S/C36H38BrClN10O8S/c37-26-18-28-25(17-27(26)38)34(51)47(20-42-28)19-24(49)16-29-30(6-3-7-39-29)56-36(53)45-57(54,55)48-12-10-46(11-13-48)35(52)44-32-31(40-8-9-41-32)33(50)43-23-14-21-4-1-2-5-22(21)15-23/h1-2,4-5,8-9,17-18,20,23,29-30,39H,3,6-7,10-16,19H2,(H,43,50)(H,45,53)(H,41,44,52)/t29-,30+/m1/s1

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InChIKey

InChI 1.06LACGGYFSTYXEOM-IHLOFXLRSA-N

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PDB entries

Showing all 1 items

PDB-7qc1:
Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline-tRNA ligase) from Plasmodium falciparum in complex with MAT436

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