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- ChemComp-1GG: (6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylamino)-8,8-d... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1GG
NameName: (6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide

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Chemical information

Composition
Formula: C24H31ClN6O2 / Number of atoms: 64 / Formula weight: 470.995 / Formal charge: 0
Others

4isi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1GG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ISI
History
Create componentJan 25, 2013
Initial releaseFeb 22, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01O=C1C(=NC(Cl)=C3N1C(C(=O)NCc2ccc(C(=[N@H])N)cc2)CC3(CC)CC)NC4CCC4
CACTVS 3.370CCC1(CC)C[CH](N2C(=O)C(=NC(=C12)Cl)NC3CCC3)C(=O)NCc4ccc(cc4)C(N)=N
OpenEye OEToolkits 1.7.6CCC1(CC(N2C1=C(N=C(C2=O)NC3CCC3)Cl)C(=O)NCc4ccc(cc4)C(=N)N)CC

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SMILES CANONICAL

CACTVS 3.370CCC1(CC)C[C@H](N2C(=O)C(=NC(=C12)Cl)NC3CCC3)C(=O)NCc4ccc(cc4)C(N)=N
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc(cc1)CNC(=O)C2CC(C3=C(N=C(C(=O)N23)NC4CCC4)Cl)(CC)CC)\N

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InChI

InChI 1.03InChI=1S/C24H31ClN6O2/c1-3-24(4-2)12-17(22(32)28-13-14-8-10-15(11-9-14)20(26)27)31-18(24)19(25)30-21(23(31)33)29-16-6-5-7-16/h8-11,16-17H,3-7,12-13H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)/t17-/m0/s1

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InChIKey

InChI 1.03PSBXYQNRXKCBMB-KRWDZBQOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide
OpenEye OEToolkits 1.7.6N-[(4-carbamimidoylphenyl)methyl]-1-chloranyl-3-(cyclobutylamino)-8,8-diethyl-4-oxidanylidene-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide

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PDB entries

Showing all 1 items

PDB-4isi:
Structure of FACTOR VIIA in complex with the inhibitor (6S)-N-(4-CARBAMIMIDOYLBENZYL)-1-CHLORO-3-(CYCLOBUTYLAMINO)-8,8-DIETHYL-4-OXO-4,6,7,8-TETRAHYDROPYRROLO[1,2-A]PYRAZINE-6-CARBOXAMIDE

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