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- ChemComp-BI7: 3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chloranylthiophe... -

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Basic information

EntryDatabase: PDB chemical components / ID: BI7
NameName: 3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanylidene)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium

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Chemical information

Composition
Formula: C22H28ClN4O3S / Number of atoms: 59 / Formula weight: 464.001 / Formal charge: 1
Others

2jkh

Type: non-polymer / PDB classification: HETAIN / Three letter code: BI7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2JKH
History
Create componentAug 28, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationOct 18, 2019
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

CACTVS 3.385C[N+](C)(C)CCCN1C(=O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4cc(on4)c5sc(Cl)cc5
OpenEye OEToolkits 2.0.7C[N+](C)(C)CCCN1C(=O)C2C3CCCN3C(C2C1=O)c4cc(on4)c5ccc(s5)Cl

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SMILES CANONICAL

CACTVS 3.385C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4cc(on4)c5sc(Cl)cc5
OpenEye OEToolkits 2.0.7C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@H]([C@H]2C1=O)c4cc(on4)c5ccc(s5)Cl

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InChI

InChI 1.03InChI=1S/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)18-14-6-4-9-25(14)20(19(18)22(26)29)13-12-15(30-24-13)16-7-8-17(23)31-16/h7-8,12,14,18-20H,4-6,9-11H2,1-3H3/q+1/t14-,18-,19-,20-/m0/s1

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InChIKey

InChI 1.03IMQAZTOPHVBANA-DSYPUSFNSA-N

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PDB entries

Showing all 1 items

PDB-2jkh:
Factor Xa - cation inhibitor complex

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