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- ChemComp-KNX: 5'-([(3S)-3-amino-3-carboxypropyl]{4-[(4R)-7,8-dichloro-1,2,3,4-t... -

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Basic information

EntryDatabase: PDB chemical components / ID: KNX
NameName: 5'-([(3S)-3-amino-3-carboxypropyl]{4-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]butyl}amino)-5'-deoxyadenosine

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Chemical information

Composition
Formula: C27H36Cl2N8O5 / Number of atoms: 78 / Formula weight: 623.531 / Formal charge: 0
Others

7tx2

Type: non-polymer / PDB classification: HETAIN / Three letter code: KNX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TX2
History
Create componentFeb 8, 2022
Initial releaseFeb 15, 2023
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(O)C(N)CCN(CCCCC1CNCc2c1ccc(Cl)c2Cl)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CACTVS 3.385N[CH](CCN(CCCC[CH]1CNCc2c(Cl)c(Cl)ccc12)C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(c2c1C(CNC2)CCCCN(CCC(C(=O)O)N)CC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CCN(CCCC[C@H]1CNCc2c(Cl)c(Cl)ccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(c2c1[C@H](CNC2)CCCCN(CC[C@@H](C(=O)O)N)C[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)Cl)Cl

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InChI

InChI 1.03InChI=1S/C27H36Cl2N8O5/c28-17-5-4-15-14(9-32-10-16(15)20(17)29)3-1-2-7-36(8-6-18(30)27(40)41)11-19-22(38)23(39)26(42-19)37-13-35-21-24(31)33-12-34-25(21)37/h4-5,12-14,18-19,22-23,26,32,38-39H,1-3,6-11,30H2,(H,40,41)(H2,31,33,34)/t14-,18-,19+,22+,23+,26+/m0/s1

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InChIKey

InChI 1.03VHXBLPZYVDYOPX-STPVDRQBSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-([(3S)-3-amino-3-carboxypropyl]{4-[(4R)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]butyl}amino)-5'-deoxyadenosine
OpenEye OEToolkits 2.0.7(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[4-[(4~{R})-7,8-bis(chloranyl)-1,2,3,4-tetrahydroisoquinolin-4-yl]butyl]amino]-2-azanyl-butanoic acid

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PDB entries

Showing all 2 items

PDB-7twu:
Crystal structure of human phenylethanolamine N-methyltransferase (PNMT) in complex with (2S)-2-amino-4-(((5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(4-(7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl)butyl)amino)butanoic acid and AdoHcy (SAH)

PDB-7tx2:
Crystal structure of human phenylethanolamine N-methyltransferase (PNMT) in complex with (2S)-2-amino-4-(((5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(4-(7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl)butyl)amino)butanoic acid

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