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Summary Geometry Related PDB entries

AQ7

Summary

Name:	N-[(3R)-1-propanoylpiperidine-3-carbonyl]-L-alanine
Synonyms:	N-[(3R)-1-acryloylpiperidine-3-carbonyl]-L-alanine, bound form
Formula:	C12 H20 N2 O4
Formal charge:	0
Formula weight:	256.298 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(3R)-1-propanoylpiperidine-3-carbonyl]-L-alanine
OpenEye OEToolkits	2.0.6	(2~{S})-2-[[(3~{R})-1-propanoylpiperidin-3-yl]carbonylamino]propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(=O)(CC)N1CC(C(NC(C)C(=O)O)=O)CCC1
InChI	InChI	1.03	InChI=1S/C12H20N2O4/c1-3-10(15)14-6-4-5-9(7-14)11(16)13-8(2)12(17)18/h8-9H,3-7H2,1-2H3,(H,13,16)(H,17,18)/t8-,9+/m0/s1
InChIKey	InChI	1.03	HQZBKHPGGGAOQQ-DTWKUNHWSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCC[C@H](C1)C(=O)N[C@@H](C)C(O)=O
SMILES	CACTVS	3.385	CCC(=O)N1CCC[CH](C1)C(=O)N[CH](C)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCC[C@H](C1)C(=O)N[C@@H](C)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCCC(C1)C(=O)NC(C)C(=O)O

222415

건을2024-07-10부터공개중

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