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HRN : Summary
Code ![](/pdbe/static/images/help.png)
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HRN
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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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3-[[6-chloranyl-3-[3-[(1~{S})-1-(2,4-dichlorophenyl)ethyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]carbonylamino]-4-[4-(2-oxidanylidene-1,3-oxazinan-3-yl)piperidin-1-yl]benzoic acid
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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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C42 H37 Cl3 N6 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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812.139 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
C[CH](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cc(ccc5N6CCC(CC6)N7CCCOC7=O)C(O)=O)c8ccc(Cl)cc8Cl |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(c1ccc(cc1Cl)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)Nc5cc(ccc5N6CCC(CC6)N7CCCOC7=O)C(=O)O)Cl)c8ccccc8 |
Canonical SMILES
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CACTVS |
3.385 |
C[C@H](n1cnc(c2ccccc2)c1c3c([nH]c4cc(Cl)ccc34)C(=O)Nc5cc(ccc5N6CCC(CC6)N7CCCOC7=O)C(O)=O)c8ccc(Cl)cc8Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@@H](c1ccc(cc1Cl)Cl)n2cnc(c2c3c4ccc(cc4[nH]c3C(=O)Nc5cc(ccc5N6CCC(CC6)N7CCCOC7=O)C(=O)O)Cl)c8ccccc8 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C42H37Cl3N6O5/c1-24(30-11-9-27(43)21-32(30)45)51-23-46-37(25-6-3-2-4-7-25)39(51)36-31-12-10-28(44)22-33(31)47-38(36)40(52)48-34-20-26(41(53)54)8-13-35(34)49-17-14-29(15-18-49)50-16-5-19-56-42(50)55/h2-4,6-13,20-24,29,47H,5,14-19H2,1H3,(H,48,52)(H,53,54)/t24-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GSVXCPWDMIREAJ-DEOSSOPVSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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93 (56 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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2018-12-18
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Last modified at ![](/pdbe/static/images/help.png)
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2019-05-10
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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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