A1AZ4

Atirmociclib

Created:	2024-07-26
Last modified:	2025-03-26

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2 entries where A1AZ4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	2
Bond Count	62
Aromatic Bond Count	16

2D diagram of A1AZ4

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Chemical Component Summary
Name	Atirmociclib
Systematic Name (OpenEye OEToolkits)	(3~{S},4~{R})-4-[[5-chloranyl-4-[7-fluoranyl-2-(2-oxidanylpropan-2-yl)-3-propan-2-yl-benzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
Formula	C₂₂ H₂₇ Cl F N₅ O₃
Molecular Weight	463.933
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC1COCCC1Nc1nc(c2cc(F)c3nc(n(C(C)C)c3c2)C(C)(C)O)c(Cl)cn1
SMILES	CACTVS	3.385	CC(C)n1c2cc(cc(F)c2nc1C(C)(C)O)c3nc(N[CH]4CCOC[CH]4O)ncc3Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(C)n1c2cc(cc(c2nc1C(C)(C)O)F)c3c(cnc(n3)NC4CCOCC4O)Cl
Canonical SMILES	CACTVS	3.385	CC(C)n1c2cc(cc(F)c2nc1C(C)(C)O)c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)n1c2cc(cc(c2nc1C(C)(C)O)F)c3c(cnc(n3)N[C@@H]4CCOC[C@H]4O)Cl
InChI	InChI	1.06	InChI=1S/C22H27ClFN5O3/c1-11(2)29-16-8-12(7-14(24)19(16)27-20(29)22(3,4)31)18-13(23)9-25-21(28-18)26-15-5-6-32-10-17(15)30/h7-9,11,15,17,30-31H,5-6,10H2,1-4H3,(H,25,26,28)/t15-,17-/m1/s1
InChIKey	InChI	1.06	QYJLBHRAPDJOSO-NVXWUHKLSA-N

Related Resource References

Resource Name	Reference
PubChem	146219790
ChEMBL	CHEMBL5187755

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.