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D1R : Summary
Code
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D1R
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One-letter code
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X
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Molecule name
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NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}-L-PHENYLALANINAMIDE
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Systematic names
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Formula
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C32 H40 N4 O4 S
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Formal charge
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0
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Molecular weight
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576.749 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(N1CCN(C)CC1)NC(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCc3ccccc3)Cc4ccccc4 |
SMILES
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CACTVS |
3.341 |
CN1CCN(CC1)C(=O)N[CH](Cc2ccccc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc3ccccc3)CCS(=O)(=O)c4ccccc4 |
Canonical SMILES
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CACTVS |
3.341 |
CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CC[S](=O)(=O)c4ccccc4 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CN1CCN(CC1)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3ccccc3)CCS(=O)(=O)c4ccccc4 |
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IUPAC InChI | InChI=1S/C32H40N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,28,30H,17-25H2,1H3,(H,33,37)(H,34,38)/t28-,30-/m0/s1 |
IUPAC InChI key | VZSXPUDQSLKVIR-JDXGNMNLSA-N |
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wwPDB Information |
Atom count
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81 (41 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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2007-04-19
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Last modified at
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2011-06-04
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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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