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C35 : Summary
Code ![](/pdbe/static/images/help.png)
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C35
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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N~2~-{[1-(4-CHLOROPHENYL)-5-METHYL-1H-1,2,4-TRIAZOL-3-YL]CARBONYL}-N~5~-(DIAMINOMETHYLIDENE)-L-ORNITHYL-L-LEUCYL-L-ISOLEUCYL-4-FLUORO-L-PHENYLALANINAMIDE
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C37 H51 Cl F N11 O5
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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784.323 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
Fc1ccc(cc1)CC(C(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)c2nc(n(n2)c3ccc(Cl)cc3)C)CCC/N=C(\N)N)CC(C)C)C(C)CC |
SMILES
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CACTVS |
3.341 |
CC[CH](C)[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCN=C(N)N)NC(=O)c1nn(c(C)n1)c2ccc(Cl)cc2)C(=O)N[CH](Cc3ccc(F)cc3)C(N)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCC(C)C(C(=O)NC(Cc1ccc(cc1)F)C(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)c2nc(n(n2)c3ccc(cc3)Cl)C |
Canonical SMILES
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CACTVS |
3.341 |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c1nn(c(C)n1)c2ccc(Cl)cc2)C(=O)N[C@@H](Cc3ccc(F)cc3)C(N)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)F)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)c2nc(n(n2)c3ccc(cc3)Cl)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C37H51ClFN11O5/c1-6-21(4)30(35(54)46-28(31(40)51)19-23-9-13-25(39)14-10-23)48-34(53)29(18-20(2)3)47-33(52)27(8-7-17-43-37(41)42)45-36(55)32-44-22(5)50(49-32)26-15-11-24(38)12-16-26/h9-16,20-21,27-30H,6-8,17-19H2,1-5H3,(H2,40,51)(H,45,55)(H,46,54)(H,47,52)(H,48,53)(H4,41,42,43)/t21-,27-,28-,29-,30-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | KPJZLROHGAJEAN-WRTIUAHLSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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106 (55 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2007-05-31
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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