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9YA : Summary
Code
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9YA
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One-letter code
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X
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Molecule name
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2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
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Systematic names
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Formula
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C30 H26 N4 O4 S2
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Formal charge
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0
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Molecular weight
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570.682 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1(cccc(c1)c5c(Cc2ccc(S(N)(=O)=O)cc2)c(CC3CC3)n(c4nc(cs4)C(O)=O)n5)c6ccccc6 |
SMILES
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CACTVS |
3.385 |
N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4cccc(c4)c5ccccc5)c6scc(n6)C(O)=O)cc1 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)c2cccc(c2)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(cc6)S(=O)(=O)N |
Canonical SMILES
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CACTVS |
3.385 |
N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4cccc(c4)c5ccccc5)c6scc(n6)C(O)=O)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)c2cccc(c2)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(cc6)S(=O)(=O)N |
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IUPAC InChI | InChI=1S/C30H26N4O4S2/c31-40(37,38)24-13-11-19(12-14-24)15-25-27(16-20-9-10-20)34(30-32-26(18-39-30)29(35)36)33-28(25)23-8-4-7-22(17-23)21-5-2-1-3-6-21/h1-8,11-14,17-18,20H,9-10,15-16H2,(H,35,36)(H2,31,37,38) |
IUPAC InChI key | ALJORCZKMBZYCR-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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66 (40 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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2017-06-26
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Last modified at
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2018-01-12
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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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