A1EIK

RP-3500

Created:	2024-12-26
Last modified:	2025-05-21

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2 entries where A1EIK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	4
Bond Count	61
Aromatic Bond Count	15

2D diagram of A1EIK

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Chemical Component Summary
Name	RP-3500
Systematic Name (OpenEye OEToolkits)	(1~{S},5~{R})-3-[6-[(3~{R})-3-methylmorpholin-4-yl]-1-(1~{H}-pyrazol-3-yl)pyrazolo[3,4-b]pyridin-4-yl]-8-oxabicyclo[3.2.1]octan-3-ol
Formula	C₂₁ H₂₆ N₆ O₃
Molecular Weight	410.47
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	C[CH]1COCCN1c2cc(c3cnn(c4cc[nH]n4)c3n2)[C]5(O)C[CH]6CC[CH](C5)O6
SMILES	OpenEye OEToolkits	2.0.7	CC1COCCN1c2cc(c3cnn(c3n2)c4cc[nH]n4)C5(CC6CCC(C5)O6)O
Canonical SMILES	CACTVS	3.385	C[C@@H]1COCCN1c2cc(c3cnn(c4cc[nH]n4)c3n2)[C@@]5(O)C[C@@H]6CC[C@H](C5)O6
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]1COCCN1c2cc(c3cnn(c3n2)c4cc[nH]n4)C5(C[C@H]6CC[C@@H](C5)O6)O
InChI	InChI	1.06	InChI=1S/C21H26N6O3/c1-13-12-29-7-6-26(13)19-8-17(21(28)9-14-2-3-15(10-21)30-14)16-11-23-27(20(16)24-19)18-4-5-22-25-18/h4-5,8,11,13-15,28H,2-3,6-7,9-10,12H2,1H3,(H,22,25)/t13-,14-,15+,21+/m1/s1
InChIKey	InChI	1.06	YIHHYCIYAIVQKX-MBIULKOWSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License

DrugBank ID	DB18888 ?
Name	Camonsertib
Groups	investigational
Description	Camonsertib is under investigation in clinical trial NCT04497116 (Study of RP-3500, Camonsertib, in Advanced Solid Tumors).
Synonyms	8-Oxabicyclo[3.2.1]octan-3-ol, 3-[6-[(3R)-3-methyl-4-morpholinyl]-1-(1H-pyrazol-3-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl]-, (3-endo)- Camonsertib 1R,3r,5S)-3-{6-[(3R)-3-methylmorpholin-4-yl]-1-(1Hpyrazol-3-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl}-8-oxabicyclo[3.2.1]octan-3-ol
CAS number	2417489-10-0

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.