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7HY : Summary
Code
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7HY
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One-letter code
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X
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Molecule name
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N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide
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Systematic names
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Formula
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C31 H38 N4 O4
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Formal charge
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0
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Molecular weight
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530.658 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C(=O)(CCc1ccccc1)NC(C(=O)NC(C)C(=O)NCc2c3c(ccc2)cccc3)CC(=O)N(CC)CC |
SMILES
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CACTVS |
3.385 |
CCN(CC)C(=O)C[CH](NC(=O)CCc1ccccc1)C(=O)N[CH](C)C(=O)NCc2cccc3ccccc23 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCN(CC)C(=O)CC(C(=O)NC(C)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3 |
Canonical SMILES
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CACTVS |
3.385 |
CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCN(CC)C(=O)C[C@@H](C(=O)N[C@@H](C)C(=O)NCc1cccc2c1cccc2)NC(=O)CCc3ccccc3 |
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IUPAC InChI | InChI=1S/C31H38N4O4/c1-4-35(5-2)29(37)20-27(34-28(36)19-18-23-12-7-6-8-13-23)31(39)33-22(3)30(38)32-21-25-16-11-15-24-14-9-10-17-26(24)25/h6-17,22,27H,4-5,18-21H2,1-3H3,(H,32,38)(H,33,39)(H,34,36)/t22-,27-/m0/s1 |
IUPAC InChI key | PVYXXOWWWHYLGR-CUNXSJBXSA-N |
Has sub-components |
7CC
,
7CD
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wwPDB Information |
Atom count
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77 (39 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2016-10-31
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Last modified at
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2017-01-06
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Status
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Released
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Obsoleted
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Not Assigned
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