X6P

3-(1-methylpyrrol-2-yl)benzoic acid

Created:	2017-07-27
Last modified:	2018-01-10

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1 entries where X6P is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	0
Bond Count	27
Aromatic Bond Count	11

2D diagram of X6P

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Chemical Component Summary
Name	3-(1-methylpyrrol-2-yl)benzoic acid
Systematic Name (OpenEye OEToolkits)	3-(1-methylpyrrol-2-yl)benzoic acid
Formula	C₁₂ H₁₁ N O₂
Molecular Weight	201.221
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cn1cccc1c2cccc(c2)C(O)=O
SMILES	OpenEye OEToolkits	2.0.6	Cn1cccc1c2cccc(c2)C(=O)O
Canonical SMILES	CACTVS	3.385	Cn1cccc1c2cccc(c2)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cn1cccc1c2cccc(c2)C(=O)O
InChI	InChI	1.03	InChI=1S/C12H11NO2/c1-13-7-3-6-11(13)9-4-2-5-10(8-9)12(14)15/h2-8H,1H3,(H,14,15)
InChIKey	InChI	1.03	UIRGFNLTEWMULM-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	70868807
ChEMBL	CHEMBL4162292

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.