DQJ

N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide

Created:	2017-11-01
Last modified:	2018-03-28

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1 entries where DQJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	1
Bond Count	45
Aromatic Bond Count	5

2D diagram of DQJ

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Chemical Component Summary
Name	N-{(3S)-1-[5-(propan-2-yl)-1H-pyrazole-3-carbonyl]pyrrolidin-3-yl}cyclopropanecarboxamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(3~{S})-1-[(5-propan-2-yl-1~{H}-pyrazol-3-yl)carbonyl]pyrrolidin-3-yl]cyclopropanecarboxamide
Formula	C₁₅ H₂₂ N₄ O₂
Molecular Weight	290.361
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(N2CCC(NC(C1CC1)=O)C2)(c3cc(C(C)C)nn3)=O
SMILES	CACTVS	3.385	CC(C)c1[nH]nc(c1)C(=O)N2CC[CH](C2)NC(=O)C3CC3
SMILES	OpenEye OEToolkits	2.0.6	CC(C)c1cc(n[nH]1)C(=O)N2CCC(C2)NC(=O)C3CC3
Canonical SMILES	CACTVS	3.385	CC(C)c1[nH]nc(c1)C(=O)N2CC[C@@H](C2)NC(=O)C3CC3
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC(C)c1cc(n[nH]1)C(=O)N2CC[C@@H](C2)NC(=O)C3CC3
InChI	InChI	1.03	InChI=1S/C15H22N4O2/c1-9(2)12-7-13(18-17-12)15(21)19-6-5-11(8-19)16-14(20)10-3-4-10/h7,9-11H,3-6,8H2,1-2H3,(H,16,20)(H,17,18)/t11-/m0/s1
InChIKey	InChI	1.03	CXEXTVGTDZRKJS-NSHDSACASA-N

Related Resource References

Resource Name	Reference
PubChem	129606887
ChEMBL	CHEMBL4067490

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.