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- ChemComp-C60: [[[3-(2-METHYL-PROPANE-2-SULFONYL)-1-BENZENYL]-2-PROPYL]-CARBONYL... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: C60
NameName: [[[3-(2-methyl-propane-2-sulfonyl)-1-benzenyl]-2-propyl]-carbonyl-histidyl]-amino-[cyclohexylmethyl]-[2-hydroxy-4-isopropyl]-pentan-5-oic acid butylamide

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Chemical information

Composition
Formula: C39H63N5O6S / Number of atoms: 114 / Formula weight: 730.012 / Formal charge: 0
Others

1rne

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C60 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1RNE
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationMar 4, 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

CACTVS 3.370CCCCNC(=O)[CH](C[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2[nH]cnc2)NC(=O)[CH](Cc3ccccc3)C[S](=O)(=O)C(C)(C)C)C(C)C
OpenEye OEToolkits 1.7.6CCCCNC(=O)C(CC(C(CC1CCCCC1)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(Cc3ccccc3)CS(=O)(=O)C(C)(C)C)O)C(C)C

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SMILES CANONICAL

CACTVS 3.370CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2[nH]cnc2)NC(=O)[C@H](Cc3ccccc3)C[S](=O)(=O)C(C)(C)C)C(C)C
OpenEye OEToolkits 1.7.6CCCCNC(=O)C(CC(C(CC1CCCCC1)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(Cc3ccccc3)CS(=O)(=O)C(C)(C)C)O)C(C)C

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InChI

InChI 1.03InChI=1S/C39H63N5O6S/c1-7-8-19-41-37(47)32(27(2)3)23-35(45)33(21-29-17-13-10-14-18-29)43-38(48)34(22-31-24-40-26-42-31)44-36(46)30(20-28-15-11-9-12-16-28)25-51(49,50)39(4,5)6/h9,11-12,15-16,24,26-27,29-30,32-35,45H,7-8,10,13-14,17-23,25H2,1-6H3,(H,40,42)(H,41,47)(H,43,48)(H,44,46)/t30-,32+,33+,34+,35+/m1/s1

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InChIKey

InChI 1.03GGKXIITZBSPCQP-IZIWAXSGSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6N-butyl-5-[[2-[[2-(tert-butylsulfonylmethyl)-3-phenyl-propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-cyclohexyl-4-oxidanyl-2-propan-2-yl-hexanamide

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PDB entries

Showing all 1 items

PDB-1rne:
THE CRYSTAL STRUCTURE OF RECOMBINANT GLYCOSYLATED HUMAN RENIN ALONE AND IN COMPLEX WITH A TRANSITION STATE ANALOG INHIBITOR

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