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- ChemComp-NPK: 5-[(3aS,4R,6aR)-1-{[(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethoxy]c... -

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Basic information

EntryDatabase: PDB chemical components / ID: NPK
NameName: 5-[(3aS,4R,6aR)-1-{[(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethoxy]carbonyl}-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

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Chemical information

Composition
Formula: C20H23N3O9S / Number of atoms: 56 / Formula weight: 481.476 / Formal charge: 0
Others

3vhm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NPK / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3VHM
History
Create componentDec 15, 2011
External linksUniChem / ChemSpider / PubChem / ZINC / 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 12.01[O-][N+](=O)c1cc4OCOc4cc1C(OC(=O)N2C(=O)NC3C(SCC23)CCCCC(=O)O)C
CACTVS 3.370C[CH](OC(=O)N1[CH]2CS[CH](CCCCC(O)=O)[CH]2NC1=O)c3cc4OCOc4cc3[N+]([O-])=O
OpenEye OEToolkits 1.7.6CC(c1cc2c(cc1[N+](=O)[O-])OCO2)OC(=O)N3C4CSC(C4NC3=O)CCCCC(=O)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H](OC(=O)N1[C@H]2CS[C@H](CCCCC(O)=O)[C@H]2NC1=O)c3cc4OCOc4cc3[N+]([O-])=O
OpenEye OEToolkits 1.7.6C[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)OC(=O)N3[C@H]4CS[C@@H]([C@H]4NC3=O)CCCCC(=O)O

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InChI

InChI 1.03InChI=1S/C20H23N3O9S/c1-10(11-6-14-15(31-9-30-14)7-12(11)23(28)29)32-20(27)22-13-8-33-16(18(13)21-19(22)26)4-2-3-5-17(24)25/h6-7,10,13,16,18H,2-5,8-9H2,1H3,(H,21,26)(H,24,25)/t10-,13+,16-,18+/m1/s1

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InChIKey

InChI 1.03MVOCLTWEOIJKEV-JTWAPGJUSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(3aS,4R,6aR)-1-{[(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethoxy]carbonyl}-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
OpenEye OEToolkits 1.7.65-[(3aR,6R,6aS)-3-[(1R)-1-(6-nitro-1,3-benzodioxol-5-yl)ethoxy]carbonyl-2-oxidanylidene-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]pentanoic acid

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PDB entries

Showing all 1 items

PDB-3vhm:
Crystal structure of NPC-biotin-avidin complex

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