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- ChemComp-83P: (R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 83P
NameName: (R)-N-methyl-2-(3-((quinoxalin-6-ylamino)methyl)furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
Synonyms: (3R)-N-methyl-2-(3-{[(quinoxalin-6-yl)amino]methyl}furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxamide

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Chemical information

Composition
Formula: C27H24N6O3 / Number of atoms: 60 / Formula weight: 480.518 / Formal charge: 0
Others

5u9d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 83P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5U9D
History
Create componentDec 22, 2016
Modify nameJan 7, 2017
Initial releaseJan 18, 2017
Modify synonymsMar 13, 2021
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

ACDLabs 12.01CNC(=O)C3Cc2c1c(cccc1)nc2CN3C(=O)c4occc4CNc5cc6c(cc5)nccn6
CACTVS 3.385CNC(=O)[CH]1Cc2c(CN1C(=O)c3occc3CNc4ccc5nccnc5c4)[nH]c6ccccc26
OpenEye OEToolkits 2.0.6CNC(=O)C1Cc2c3ccccc3[nH]c2CN1C(=O)c4c(cco4)CNc5ccc6c(c5)nccn6

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SMILES CANONICAL

CACTVS 3.385CNC(=O)[C@H]1Cc2c(CN1C(=O)c3occc3CNc4ccc5nccnc5c4)[nH]c6ccccc26
OpenEye OEToolkits 2.0.6CNC(=O)[C@H]1Cc2c3ccccc3[nH]c2CN1C(=O)c4c(cco4)CNc5ccc6c(c5)nccn6

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InChI

InChI 1.03InChI=1S/C27H24N6O3/c1-28-26(34)24-13-19-18-4-2-3-5-20(18)32-23(19)15-33(24)27(35)25-16(8-11-36-25)14-31-17-6-7-21-22(12-17)30-10-9-29-21/h2-12,24,31-32H,13-15H2,1H3,(H,28,34)/t24-/m1/s1

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InChIKey

InChI 1.03WHELPQVBBOUXAO-XMMPIXPASA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R)-N-methyl-2-(3-{[(quinoxalin-6-yl)amino]methyl}furan-2-carbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxamide
OpenEye OEToolkits 2.0.6(3~{R})-~{N}-methyl-2-[3-[(quinoxalin-6-ylamino)methyl]furan-2-yl]carbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide

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PDB entries

Showing all 1 items

PDB-5u9d:
Discovery of a potent BTK inhibitor with a novel binding mode using parallel selections with a DNA-encoded chemical library

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