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- ChemComp-2D5: 5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2D5
NameName: 5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine

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Chemical information

Composition
Formula: C23H29N7O4S / Number of atoms: 64 / Formula weight: 499.586 / Formal charge: 0
Others

4mq4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2D5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MQ4
History
Create componentSep 21, 2013
Initial releaseOct 15, 2014
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 12.01O=C(NCCCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C5NCc4ccccc4C5
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCNC(=O)[CH]4Cc5ccccc5CN4)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CC(NC2)C(=O)NCCCSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNC(=O)[C@H]4Cc5ccccc5CN4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C[C@@H](NC2)C(=O)NCCCSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O

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InChI

InChI 1.03InChI=1S/C23H29N7O4S/c24-20-17-21(28-11-27-20)30(12-29-17)23-19(32)18(31)16(34-23)10-35-7-3-6-25-22(33)15-8-13-4-1-2-5-14(13)9-26-15/h1-2,4-5,11-12,15-16,18-19,23,26,31-32H,3,6-10H2,(H,25,33)(H2,24,27,28)/t15-,16-,18-,19-,23-/m1/s1

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InChIKey

InChI 1.03HMZSUDMWDJASBZ-AXKRAVOISA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine
OpenEye OEToolkits 1.7.6(3R)-N-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

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PDB entries

Showing all 1 items

PDB-4mq4:
Crystal Structure of hPNMT in Complex with bisubstrate inhibitor N-(3-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)propyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

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