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3O2 : Summary
Code
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3O2
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One-letter code
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X
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Molecule name
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N-hydroxy-1-(2-methoxyethyl)-4-{[4-(3-{5-[4-(trifluoromethoxy)phenyl]-2H-tetrazol-2-yl}propoxy)phenyl]sulfonyl}piperidine-4-carboxamide
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Systematic names
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Formula
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C26 H31 F3 N6 O7 S
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Formal charge
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0
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Molecular weight
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628.621 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NO)C1(CCN(CCOC)CC1)S(=O)(=O)c4ccc(OCCCn2nc(nn2)c3ccc(OC(F)(F)F)cc3)cc4 |
SMILES
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CACTVS |
3.370 |
COCCN1CCC(CC1)(C(=O)NO)[S](=O)(=O)c2ccc(OCCCn3nnc(n3)c4ccc(OC(F)(F)F)cc4)cc2 |
SMILES
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OpenEye OEToolkits |
1.7.0 |
COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c2ccc(cc2)OCCCn3nc(nn3)c4ccc(cc4)OC(F)(F)F |
Canonical SMILES
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CACTVS |
3.370 |
COCCN1CCC(CC1)(C(=O)NO)[S](=O)(=O)c2ccc(OCCCn3nnc(n3)c4ccc(OC(F)(F)F)cc4)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
COCCN1CCC(CC1)(C(=O)NO)S(=O)(=O)c2ccc(cc2)OCCCn3nc(nn3)c4ccc(cc4)OC(F)(F)F |
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IUPAC InChI | InChI=1S/C26H31F3N6O7S/c1-40-18-16-34-14-11-25(12-15-34,24(36)32-37)43(38,39)22-9-7-20(8-10-22)41-17-2-13-35-31-23(30-33-35)19-3-5-21(6-4-19)42-26(27,28)29/h3-10,37H,2,11-18H2,1H3,(H,32,36) |
IUPAC InChI key | MTRATHZFTCSGDT-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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74 (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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2010-07-27
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Last modified at
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2011-08-05
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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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