A1CJ5

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

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

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1 entries where A1CJ5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	1
Bond Count	39
Aromatic Bond Count	16

2D diagram of A1CJ5

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Chemical Component Summary
Name	(3R)-3-(3-fluorophenyl)-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid
Systematic Name (OpenEye OEToolkits)	(3~{R})-3-(3-fluorophenyl)-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)propanoic acid
Formula	C₁₆ H₁₃ F N₄ O₃
Molecular Weight	328.298
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1cccc(c1)C(CC(=O)O)NC(=O)c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	OC(=O)C[CH](NC(=O)c1ncnc2[nH]ccc12)c3cccc(F)c3
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)F)C(CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
Canonical SMILES	CACTVS	3.385	OC(=O)C[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3cccc(F)c3
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)F)[C@@H](CC(=O)O)NC(=O)c2c3cc[nH]c3ncn2
InChI	InChI	1.06	InChI=1S/C16H13FN4O3/c17-10-3-1-2-9(6-10)12(7-13(22)23)21-16(24)14-11-4-5-18-15(11)20-8-19-14/h1-6,8,12H,7H2,(H,21,24)(H,22,23)(H,18,19,20)/t12-/m1/s1
InChIKey	InChI	1.06	ISYNGVNWWXQOBD-GFCCVEGCSA-N

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