A1A56

(3S)-3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide

Created:	2024-09-10
Last modified:	2025-06-11

Find Related PDB Entry
1 entries where A1A56 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	31
Chiral Atom Count	1
Bond Count	33
Aromatic Bond Count	10

2D diagram of A1A56

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(3S)-3-hydroxy-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)	(3~{S})-3-oxidanyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
Formula	C₁₁ H₁₃ N₅ O₂
Molecular Weight	247.253
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)C1(O)CCN(C1)c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	NC(=O)[C]1(O)CCN(C1)c2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCC(C3)(C(=O)N)O
Canonical SMILES	CACTVS	3.385	NC(=O)[C@]1(O)CCN(C1)c2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC[C@](C3)(C(=O)N)O
InChI	InChI	1.06	InChI=1S/C11H13N5O2/c12-10(17)11(18)2-4-16(5-11)9-7-1-3-13-8(7)14-6-15-9/h1,3,6,18H,2,4-5H2,(H2,12,17)(H,13,14,15)/t11-/m0/s1
InChIKey	InChI	1.06	DQFPKPPBDKQWIB-NSHDSACASA-N

Related Resource References

Resource Name	Reference
PubChem	164643084
ChEMBL	CHEMBL5024487

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.