S6N

(3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid

Created:	2022-06-23
Last modified:	2022-07-13

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1 entries where S6N is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	42
Aromatic Bond Count	10

2D diagram of S6N

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Chemical Component Summary
Name	(3S)-6,6-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-3-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(3~{S})-6,6-dimethyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonyl)piperidine-3-carboxylic acid
Formula	C₁₅ H₁₈ N₄ O₃
Molecular Weight	302.328
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ncnc2[NH]ccc21)N1CC(CCC1(C)C)C(=O)O
SMILES	CACTVS	3.385	CC1(C)CC[CH](CN1C(=O)c2ncnc3[nH]ccc23)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCC(CN1C(=O)c2c3cc[nH]c3ncn2)C(=O)O)C
Canonical SMILES	CACTVS	3.385	CC1(C)CC[C@@H](CN1C(=O)c2ncnc3[nH]ccc23)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC1(CC[C@@H](CN1C(=O)c2c3cc[nH]c3ncn2)C(=O)O)C
InChI	InChI	1.06	InChI=1S/C15H18N4O3/c1-15(2)5-3-9(14(21)22)7-19(15)13(20)11-10-4-6-16-12(10)18-8-17-11/h4,6,8-9H,3,5,7H2,1-2H3,(H,21,22)(H,16,17,18)/t9-/m0/s1
InChIKey	InChI	1.06	LHAVLCJMCJXCKW-VIFPVBQESA-N

Related Resource References

Resource Name	Reference
PubChem	164513232

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