A1B5E

(3S)-1-[(S)-(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-5-oxopyrrolidine-3-carboxamide

Created:	2025-03-24
Last modified:	2025-04-02

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2 entries where A1B5E is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	2
Bond Count	42
Aromatic Bond Count	11

2D diagram of A1B5E

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Chemical Component Summary
Name	(3S)-1-[(S)-(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-5-oxopyrrolidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	(3~{S})-1-[(~{R})-(1-methylimidazol-2-yl)-phenyl-methyl]-5-oxidanylidene-pyrrolidine-3-carboxamide
Formula	C₁₆ H₁₈ N₄ O₂
Molecular Weight	298.34
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)C1CC(=O)N(C1)C(c1nccn1C)c1ccccc1
SMILES	CACTVS	3.385	Cn1ccnc1[CH](N2C[CH](CC2=O)C(N)=O)c3ccccc3
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1ccnc1C(c2ccccc2)N3CC(CC3=O)C(=O)N
Canonical SMILES	CACTVS	3.385	Cn1ccnc1[C@H](N2C[C@H](CC2=O)C(N)=O)c3ccccc3
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	Cn1ccnc1[C@@H](c2ccccc2)N3C[C@H](CC3=O)C(=O)N
InChI	InChI	1.06	InChI=1S/C16H18N4O2/c1-19-8-7-18-16(19)14(11-5-3-2-4-6-11)20-10-12(15(17)22)9-13(20)21/h2-8,12,14H,9-10H2,1H3,(H2,17,22)/t12-,14-/m0/s1
InChIKey	InChI	1.06	WFFNOQGVJJRMPK-JSGCOSHPSA-N

Related Resource References

Resource Name	Reference
PubChem	172908618

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.