A1CDR

1-(1-ethyl-1H-pyrrol-3-yl)methanamine

Created:	2025-05-21
Last modified:	2025-11-05

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2 entries where A1CDR is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	21
Chiral Atom Count	0
Bond Count	21
Aromatic Bond Count	5

2D diagram of A1CDR

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Chemical Component Summary
Name	1-(1-ethyl-1H-pyrrol-3-yl)methanamine
Systematic Name (OpenEye OEToolkits)	(1-ethylpyrrol-3-yl)methanamine
Formula	C₇ H₁₂ N₂
Molecular Weight	124.184
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NCc1ccn(CC)c1
SMILES	CACTVS	3.385	CCn1ccc(CN)c1
SMILES	OpenEye OEToolkits	3.1.0.0	CCn1ccc(c1)CN
Canonical SMILES	CACTVS	3.385	CCn1ccc(CN)c1
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CCn1ccc(c1)CN
InChI	InChI	1.06	InChI=1S/C7H12N2/c1-2-9-4-3-7(5-8)6-9/h3-4,6H,2,5,8H2,1H3
InChIKey	InChI	1.06	VWYWRMVYZDEIPA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	66407752

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.