A1ABN

(5R,7S,8R,8aS)-2-(cyclopropylmethyl)-8-phenyloctahydropyrrolo[1,2-a]pyrazine-7-carboxamide

Created:	2024-01-04
Last modified:	2024-01-24

Find Related PDB Entry
1 entries where A1ABN is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	47
Chiral Atom Count	3
Bond Count	50
Aromatic Bond Count	6

2D diagram of A1ABN

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(5R,7S,8R,8aS)-2-(cyclopropylmethyl)-8-phenyloctahydropyrrolo[1,2-a]pyrazine-7-carboxamide
Systematic Name (OpenEye OEToolkits)	(7~{S},8~{R},8~{a}~{S})-2-(cyclopropylmethyl)-8-phenyl-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazine-7-carboxamide
Formula	C₁₈ H₂₅ N₃ O
Molecular Weight	299.411
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(=O)C1CN2CCN(CC2C1c1ccccc1)CC1CC1
SMILES	CACTVS	3.385	NC(=O)[CH]1CN2CCN(CC3CC3)C[CH]2[CH]1c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)C2C(CN3C2CN(CC3)CC4CC4)C(=O)N
Canonical SMILES	CACTVS	3.385	NC(=O)[C@@H]1CN2CCN(CC3CC3)C[C@@H]2[C@H]1c4ccccc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)[C@H]2[C@@H](CN3[C@@H]2CN(CC3)CC4CC4)C(=O)N
InChI	InChI	1.06	InChI=1S/C18H25N3O/c19-18(22)15-11-21-9-8-20(10-13-6-7-13)12-16(21)17(15)14-4-2-1-3-5-14/h1-5,13,15-17H,6-12H2,(H2,19,22)/t15-,16-,17+/m1/s1
InChIKey	InChI	1.06	WOFJHRFOLYRTIS-ZACQAIPSSA-N

Related Resource References

Resource Name	Reference
PubChem	169552788

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.