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CVV : Summary
Code ![](/pdbe/static/images/help.png)
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CVV
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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-[(5alpha,6beta)-17-(cyclopropylmethyl)-3-hydroxy-7,8-didehydro-4,5-epoxymorphinan-6-yl]-3-iodobenzamide
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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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C27 H27 I N2 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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554.419 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 |
N(C4C=CC1C2Cc6ccc(c5c6C1(CCN2CC3CC3)C4O5)O)C(c7cc(ccc7)I)=O |
SMILES
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CACTVS |
3.385 |
Oc1ccc2C[CH]3[CH]4C=C[CH](NC(=O)c5cccc(I)c5)[CH]6Oc1c2[C]46CCN3CC7CC7 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)I)C(=O)NC2C=CC3C4Cc5ccc(c6c5C3(C2O6)CCN4CC7CC7)O |
Canonical SMILES
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CACTVS |
3.385 |
Oc1ccc2C[C@@H]3[C@@H]4C=C[C@@H](NC(=O)c5cccc(I)c5)[C@@H]6Oc1c2[C@]46CCN3CC7CC7 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(cc(c1)I)C(=O)N[C@@H]2C=C[C@H]3[C@H]4Cc5ccc(c6c5[C@]3([C@H]2O6)CCN4CC7CC7)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C27H27IN2O3/c28-18-3-1-2-17(12-18)26(32)29-20-8-7-19-21-13-16-6-9-22(31)24-23(16)27(19,25(20)33-24)10-11-30(21)14-15-4-5-15/h1-3,6-9,12,15,19-21,25,31H,4-5,10-11,13-14H2,(H,29,32)/t19-,20+,21+,25-,27-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | WTIFKSFIQUZRRN-JXGKSYOJSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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60 (33 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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2017-10-04
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Last modified at ![](/pdbe/static/images/help.png)
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2018-01-12
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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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