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1RR : Summary
Code ![](/pdbe/static/images/help.png)
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1RR
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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-(tert-butylcarbamoyl)-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide
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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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C38 H47 N5 O7
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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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685.809 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 |
O=C(N5C(C(=O)NC1(C(=O)O)CC1/C=C)CC(Oc3c4ccc(OC)cc4nc(c2ccccc2)c3)C5)C(NC(=O)NC(C)(C)C)C(C)(C)C |
SMILES
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CACTVS |
3.370 |
COc1ccc2c(O[CH]3C[CH](N(C3)C(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C]4(C[CH]4C=C)C(O)=O)cc(nc2c1)c5ccccc5 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)O)Oc3cc(nc4c3ccc(c4)OC)c5ccccc5)NC(=O)NC(C)(C)C |
Canonical SMILES
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CACTVS |
3.370 |
COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@@]4(C[C@H]4C=C)C(O)=O)cc(nc2c1)c5ccccc5 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)Oc3cc(nc4c3ccc(c4)OC)c5ccccc5)NC(=O)NC(C)(C)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C38H47N5O7/c1-9-23-20-38(23,34(46)47)41-32(44)29-18-25(21-43(29)33(45)31(36(2,3)4)40-35(48)42-37(5,6)7)50-30-19-27(22-13-11-10-12-14-22)39-28-17-24(49-8)15-16-26(28)30/h9-17,19,23,25,29,31H,1,18,20-21H2,2-8H3,(H,41,44)(H,46,47)(H2,40,42,48)/t23-,25-,29+,31-,38-/m1/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YRUPMLSBJQBAAC-LSSONSMQSA-N |
Has sub-components![](/pdbe/static/images/help.png) |
0Y9
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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97 (50 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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2013-05-09
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Last modified at ![](/pdbe/static/images/help.png)
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2014-03-21
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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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