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- ChemComp-00R: (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 00R
NameName: (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide

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Chemical information

Composition
Formula: C24H29N7O5S / Number of atoms: 66 / Formula weight: 527.596 / Formal charge: 0
Others

1d9i

Type: peptide-like / PDB classification: HETAIN / Three letter code: 00R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1D9I
History
Create componentOct 28, 2010
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 12.01O=S(=O)(c1ccccc1)CCN2C(=O)N3N(C2=O)C(C=CC3)C(=O)NC5CCC(c4cnc(N)n4)CC5
CACTVS 3.370Nc1[nH]c(cn1)[CH]2CC[CH](CC2)NC(=O)[CH]3C=CCN4N3C(=O)N(CC[S](=O)(=O)c5ccccc5)C4=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)S(=O)(=O)CCN2C(=O)N3CC=CC(N3C2=O)C(=O)NC4CCC(CC4)c5cnc([nH]5)N

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SMILES CANONICAL

CACTVS 3.370Nc1[nH]c(cn1)[C@@H]2CC[C@H](CC2)NC(=O)[C@@H]3C=CCN4N3C(=O)N(CC[S](=O)(=O)c5ccccc5)C4=O
OpenEye OEToolkits 1.7.0c1ccc(cc1)S(=O)(=O)CCN2C(=O)N3CC=C[C@H](N3C2=O)C(=O)NC4CCC(CC4)c5cnc([nH]5)N

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InChI

InChI 1.03InChI=1S/C24H29N7O5S/c25-22-26-15-19(28-22)16-8-10-17(11-9-16)27-21(32)20-7-4-12-30-23(33)29(24(34)31(20)30)13-14-37(35,36)18-5-2-1-3-6-18/h1-7,15-17,20H,8-14H2,(H,27,32)(H3,25,26,28)/t16-,17-,20-/m0/s1

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InChIKey

InChI 1.03RRUPLXTVXFHADQ-ZWOKBUDYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
OpenEye OEToolkits 1.7.0(5S)-N-[4-(2-azanyl-1H-imidazol-5-yl)cyclohexyl]-1,3-dioxo-2-[2-(phenylsulfonyl)ethyl]-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide

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PDB entries

Showing all 1 items

PDB-1d6w:
STRUCTURE OF THROMBIN COMPLEXED WITH SELECTIVE NON-ELECTROPHILIC INHIBITORS HAVING CYCLOHEXYL MOIETIES AT P1

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