O1D

3-(benzyloxy)aniline

Created:	2019-06-04
Last modified:	2019-08-21

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2 entries where O1D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	28
Chiral Atom Count	0
Bond Count	29
Aromatic Bond Count	12

2D diagram of O1D

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Chemical Component Summary
Name	3-(benzyloxy)aniline
Systematic Name (OpenEye OEToolkits)	3-phenylmethoxyaniline
Formula	C₁₃ H₁₃ N O
Molecular Weight	199.248
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(OCc1ccccc1)cc(N)ccc2
SMILES	CACTVS	3.385	Nc1cccc(OCc2ccccc2)c1
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)COc2cccc(c2)N
Canonical SMILES	CACTVS	3.385	Nc1cccc(OCc2ccccc2)c1
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)COc2cccc(c2)N
InChI	InChI	1.03	InChI=1S/C13H13NO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10,14H2
InChIKey	InChI	1.03	IGPFOKFDBICQMC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	92892
ChEMBL	CHEMBL1642680
CCDC/CSD	LELRIF

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.