L3E
4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid
Created: | 2019-07-17 |
Last modified: | 2019-12-25 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 45 |
Chiral Atom Count | 0 |
Bond Count | 48 |
Aromatic Bond Count | 22 |
Chemical Component Summary | |
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Name | 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid |
Systematic Name (OpenEye OEToolkits) | 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid |
Formula | C22 H13 Cl F3 N3 O3 |
Molecular Weight | 459.805 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | CACTVS | 3.385 | OC(=O)c1ccc(cc1)N=Cc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)C=Nc4ccc(cc4)C(=O)O)C(F)(F)F |
Canonical SMILES | CACTVS | 3.385 | OC(=O)c1ccc(cc1)N=Cc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4 |
Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)Cl)c2c(c(on2)c3cc[nH]c3)/C=N/c4ccc(cc4)C(=O)O)C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C22H13ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-11,27H,(H,30,31)/b28-11+ |
InChIKey | InChI | 1.03 | LJVOVLBKDUEQOP-IPBVOBEMSA-N |