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VG7 : Summary
Code ![](/pdbe/static/images/help.png)
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VG7
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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-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
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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 H40 N4 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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492.653 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 |
O=C(NC(Cc1ccccc1)C(O)CNC2CCCCC2)c3cc(cc(c3)N4C(=O)CCC4)NCC |
SMILES
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CACTVS |
3.341 |
CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNC3CCCCC3)N4CCCC4=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCNc1cc(cc(c1)N2CCCC2=O)C(=O)NC(Cc3ccccc3)C(CNC4CCCCC4)O |
Canonical SMILES
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CACTVS |
3.341 |
CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC3CCCCC3)N4CCCC4=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCNc1cc(cc(c1)N2CCCC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNC4CCCCC4)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C29H40N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3,5-6,10-11,17-19,23,26-27,30-31,34H,2,4,7-9,12-16,20H2,1H3,(H,32,36)/t26-,27+/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PVDHVIVUNLQJLY-RRPNLBNLSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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76 (36 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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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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2007-12-07
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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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