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- ChemComp-110: 3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2-PHENYLMETHANESULFONY... -

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Basic information

EntryDatabase: PDB chemical components / ID: 110
NameName: 3-(4-amino-cyclohexyl)-2-hydroxy-3-[(4-oxo-2-phenylmethanesulfonyl-1,2,3,4-tetrahydro-pyrrolo[1,2-A]pyrazine-6-carbonyl)-amino]-propionic acid butyl ester
Synonyms: BCH-10556

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Chemical information

Composition
Formula: C28H38N4O7S / Number of atoms: 78 / Formula weight: 574.689 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 110
History
Create componentNov 7, 2000
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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=C(OCCCC)C(O)C(NC(=O)c1ccc2n1C(=O)CN(C2)S(=O)(=O)Cc3ccccc3)C4CCC(N)CC4
CACTVS 3.341CCCCOC(=O)[CH](O)[CH](NC(=O)c1ccc2CN(CC(=O)n12)[S](=O)(=O)Cc3ccccc3)[CH]4CC[CH](N)CC4
OpenEye OEToolkits 1.5.0CCCCOC(=O)C(C(C1CCC(CC1)N)NC(=O)c2ccc3n2C(=O)CN(C3)S(=O)(=O)Cc4ccccc4)O

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SMILES CANONICAL

CACTVS 3.341CCCCOC(=O)[C@@H](O)[C@@H](NC(=O)c1ccc2CN(CC(=O)n12)[S](=O)(=O)Cc3ccccc3)[C@H]4CC[C@H](N)CC4
OpenEye OEToolkits 1.5.0CCCCOC(=O)[C@H]([C@H](C1CCC(CC1)N)NC(=O)c2ccc3n2C(=O)CN(C3)S(=O)(=O)Cc4ccccc4)O

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InChI

InChI 1.03InChI=1S/C28H38N4O7S/c1-2-3-15-39-28(36)26(34)25(20-9-11-21(29)12-10-20)30-27(35)23-14-13-22-16-31(17-24(33)32(22)23)40(37,38)18-19-7-5-4-6-8-19/h4-8,13-14,20-21,25-26,34H,2-3,9-12,15-18,29H2,1H3,(H,30,35)/t20-,21-,25-,26-/m0/s1

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InChIKey

InChI 1.03RFAVPVOPIIHJKP-KCXKOMAXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04butyl (2S,3S)-3-(trans-4-aminocyclohexyl)-3-({[2-(benzylsulfonyl)-4-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-6-yl]carbonyl}amino)-2-hydroxypropanoate
OpenEye OEToolkits 1.5.0butyl (2S,3S)-3-(4-aminocyclohexyl)-2-hydroxy-3-[[4-oxo-2-(phenylmethylsulfonyl)-1,3-dihydropyrrolo[5,1-f]pyrazin-6-yl]carbonylamino]propanoate

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PDB entries

Showing all 1 items

PDB-1g37:
CRYSTAL STRUCTURE OF HUMAN ALPHA-THROMBIN COMPLEXED WITH BCH-10556 AND EXOSITE-DIRECTED PEPTIDE

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