A1IAB

1-[2,4-dimethyl-5-[(3~{R})-3-[4-(pyrrolidin-1-ylmethyl)-1~{H}-pyrazol-3-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrol-3-yl]ethanone

Created:	2024-05-03
Last modified:	2025-05-14

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1 entries where A1IAB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	1
Bond Count	63
Aromatic Bond Count	10

2D diagram of A1IAB

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Chemical Component Summary
Name	1-[2,4-dimethyl-5-[(3~{R})-3-[4-(pyrrolidin-1-ylmethyl)-1~{H}-pyrazol-3-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrol-3-yl]ethanone
Systematic Name (OpenEye OEToolkits)	1-[2,4-dimethyl-5-[(3~{R})-3-[4-(pyrrolidin-1-ylmethyl)-1~{H}-pyrazol-3-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrol-3-yl]ethanone
Formula	C₂₂ H₃₁ N₅ O₂
Molecular Weight	397.514
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CC(=O)c1c(C)[nH]c(c1C)C(=O)N2CCC[CH](C2)c3n[nH]cc3CN4CCCC4
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c([nH]c1C(=O)N2CCCC(C2)c3c(c[nH]n3)CN4CCCC4)C)C(=O)C
Canonical SMILES	CACTVS	3.385	CC(=O)c1c(C)[nH]c(c1C)C(=O)N2CCC[C@H](C2)c3n[nH]cc3CN4CCCC4
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c([nH]c1C(=O)N2CCC[C@H](C2)c3c(c[nH]n3)CN4CCCC4)C)C(=O)C
InChI	InChI	1.06	InChI=1S/C22H31N5O2/c1-14-19(16(3)28)15(2)24-20(14)22(29)27-10-6-7-17(13-27)21-18(11-23-25-21)12-26-8-4-5-9-26/h11,17,24H,4-10,12-13H2,1-3H3,(H,23,25)/t17-/m1/s1
InChIKey	InChI	1.06	RNPPZNAWWLYWGC-QGZVFWFLSA-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.