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992 : Summary
Code
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992
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One-letter code
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X
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Molecule name
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5-[[6-chloranyl-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methyl-benzoic acid
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Systematic names
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Formula
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C24 H18 Cl N3 O3
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Formal charge
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0
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Molecular weight
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431.871 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(O)c5cc(Oc4nc3cc(c1cc2c(cc1)n(cc2)C)c(Cl)cc3n4)ccc5C |
SMILES
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CACTVS |
3.385 |
Cn1ccc2cc(ccc12)c3cc4nc([nH]c4cc3Cl)Oc5ccc(C)c(c5)C(O)=O |
SMILES
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OpenEye OEToolkits |
1.9.2 |
Cc1ccc(cc1C(=O)O)Oc2[nH]c3cc(c(cc3n2)c4ccc5c(c4)ccn5C)Cl |
Canonical SMILES
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CACTVS |
3.385 |
Cn1ccc2cc(ccc12)c3cc4nc([nH]c4cc3Cl)Oc5ccc(C)c(c5)C(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.9.2 |
Cc1ccc(cc1C(=O)O)Oc2[nH]c3cc(c(cc3n2)c4ccc5c(c4)ccn5C)Cl |
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IUPAC InChI | InChI=1S/C24H18ClN3O3/c1-13-3-5-16(10-17(13)23(29)30)31-24-26-20-11-18(19(25)12-21(20)27-24)14-4-6-22-15(9-14)7-8-28(22)2/h3-12H,1-2H3,(H,26,27)(H,29,30) |
IUPAC InChI key | FHWSAZXFPUMKFL-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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49 (31 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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2013-11-14
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Last modified at
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2014-09-05
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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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