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4GR : Summary
Code ![](/pdbe/static/images/help.png)
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4GR
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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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methyl (4-{4-chloro-2-[(1S)-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-phenylethyl]-1H-imidazol-5-yl}phenyl)carbamate
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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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C29 H24 Cl2 N8 O3
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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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603.459 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 |
12.01 |
C(=O)(\C=C\c1c(ccc(c1)Cl)n2cnnn2)NC(c3nc(c(Cl)n3)c4ccc(cc4)NC(OC)=O)Cc5ccccc5 |
SMILES
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CACTVS |
3.385 |
COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[CH](Cc3ccccc3)NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5 |
SMILES
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OpenEye OEToolkits |
1.9.2 |
COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)C(Cc3ccccc3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl)Cl |
Canonical SMILES
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CACTVS |
3.385 |
COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[C@H](Cc3ccccc3)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5 |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)[C@H](Cc3ccccc3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C29H24Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-14,16-17,23H,15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/b14-9+/t23-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GLCBWRQIUCCILC-PZVJUEDKSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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66 (42 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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2015-03-18
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Last modified at ![](/pdbe/static/images/help.png)
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2015-05-22
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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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