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C60 : Summary
Code
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C60
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One-letter code
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X
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Molecule name
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[[[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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Systematic names
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Formula
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C39 H63 N5 O6 S
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Formal charge
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0
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Molecular weight
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730.012 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.370 |
CCCCNC(=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 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCCCNC(=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 |
Canonical SMILES
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CACTVS |
3.370 |
CCCCNC(=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 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCCCNC(=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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IUPAC InChI | InChI=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 |
IUPAC InChI key | GGKXIITZBSPCQP-IZIWAXSGSA-N |
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wwPDB Information |
Atom count
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114 (51 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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1999-07-08
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Last modified at
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2013-03-04
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Status
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Released
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Obsoleted
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Not Assigned
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