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CKD : Summary
Code
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CKD
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One-letter code
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X
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Molecule name
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(S)-N-(3-fluoro-2-(2-(1-(phenylsulfonyl)piperazin-2-yl)ethyl)phenyl)-3,3-bis(4-fluorophenyl)propanamide
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Systematic names
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Formula
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C33 H32 F3 N3 O3 S
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Formal charge
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0
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Molecular weight
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607.686 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C1(N(CCNC1)S(c2ccccc2)(=O)=O)CCc3c(cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(F)cc5)F |
SMILES
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CACTVS |
3.385 |
Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[CH]3CNCCN3[S](=O)(=O)c4ccccc4)c5ccc(F)cc5 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)S(=O)(=O)N2CCNCC2CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F |
Canonical SMILES
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CACTVS |
3.385 |
Fc1ccc(cc1)C(CC(=O)Nc2cccc(F)c2CC[C@H]3CNCCN3[S](=O)(=O)c4ccccc4)c5ccc(F)cc5 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)S(=O)(=O)N2CCNC[C@@H]2CCc3c(cccc3F)NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F |
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IUPAC InChI | InChI=1S/C33H32F3N3O3S/c34-25-13-9-23(10-14-25)30(24-11-15-26(35)16-12-24)21-33(40)38-32-8-4-7-31(36)29(32)18-17-27-22-37-19-20-39(27)43(41,42)28-5-2-1-3-6-28/h1-16,27,30,37H,17-22H2,(H,38,40)/t27-/m0/s1 |
IUPAC InChI key | QQUFYXWRXCEMDE-MHZLTWQESA-N |
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wwPDB Information |
Atom count
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75 (43 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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2017-09-27
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Last modified at
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2017-12-29
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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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