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- ChemComp-YET: 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: YET
NameName: 1-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

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Chemical information

Composition
Formula: C23H28N6O3 / Number of atoms: 60 / Formula weight: 436.507 / Formal charge: 0
Others

3hpt

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YET / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3HPT
History
Create componentJun 9, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C2N(CC(=O)N1CCCC1)CCCCC2NC(=N\c4cc3c(oc(c3)C)cc4)/NC#N
CACTVS 3.341Cc1oc2ccc(cc2c1)N=C(NC#N)N[CH]3CCCCN(CC(=O)N4CCCC4)C3=O
OpenEye OEToolkits 1.5.0Cc1cc2cc(ccc2o1)N=C(NC#N)NC3CCCCN(C3=O)CC(=O)N4CCCC4

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SMILES CANONICAL

CACTVS 3.341Cc1oc2ccc(cc2c1)N=C(NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O
OpenEye OEToolkits 1.5.0Cc1cc2cc(ccc2o1)/N=C(/NC#N)\N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4

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InChI

InChI 1.03InChI=1S/C23H28N6O3/c1-16-12-17-13-18(7-8-20(17)32-16)26-23(25-15-24)27-19-6-2-3-11-29(22(19)31)14-21(30)28-9-4-5-10-28/h7-8,12-13,19H,2-6,9-11,14H2,1H3,(H2,25,26,27)/t19-/m0/s1

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InChIKey

InChI 1.03BQUXAJWDRCSKFN-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 10.041-cyano-2-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
OpenEye OEToolkits 1.5.03-cyano-2-(2-methyl-1-benzofuran-5-yl)-1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)azepan-3-yl]guanidine

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PDB entries

Showing all 1 items

PDB-3hpt:
Crystal structure of human FxA in complex with (S)-2-cyano-1-(2-methylbenzofuran-5-yl)-3-(2-oxo-1-(2-oxo-2-(pyrrolidin-1-yl)ethyl)azepan-3-yl)guanidine

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