A1CJY

(2S,3R)-2-methyl-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid

Created:	2025-07-24
Last modified:	2025-09-17

Find Related PDB Entry
1 entries where A1CJY 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	40
Chiral Atom Count	2
Bond Count	42
Aromatic Bond Count	16

2D diagram of A1CJY

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	(2S,3R)-2-methyl-3-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Systematic Name (OpenEye OEToolkits)	(2~{S},3~{R})-2-methyl-3-phenyl-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)propanoic acid
Formula	C₁₇ H₁₆ N₄ O₃
Molecular Weight	324.334
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)C(C)C(NC(=O)c1ncnc2[NH]ccc12)c1ccccc1
SMILES	CACTVS	3.385	C[CH]([CH](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3)C(O)=O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C(c1ccccc1)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O
Canonical SMILES	CACTVS	3.385	C[C@@H]([C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccccc3)C(O)=O
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	C[C@@H]([C@H](c1ccccc1)NC(=O)c2c3cc[nH]c3ncn2)C(=O)O
InChI	InChI	1.06	InChI=1S/C17H16N4O3/c1-10(17(23)24)13(11-5-3-2-4-6-11)21-16(22)14-12-7-8-18-15(12)20-9-19-14/h2-10,13H,1H3,(H,21,22)(H,23,24)(H,18,19,20)/t10-,13+/m0/s1
InChIKey	InChI	1.06	BMKUHSLLVIXDSE-GXFFZTMASA-N

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.