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Summary Geometry Related PDB entries

YQ2

Summary

Name:	2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
Formula:	C23 H27 N4 O3
Formal charge:	1
Formula weight:	407.485 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	9-[(1R)-1-(2-carboxyanilino)ethyl]-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium
OpenEye OEToolkits	2.0.7	2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-5-ium-9-yl)ethyl]amino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccccc1NC(C)c1cc(C)c[n+]2c1N=C(CC2=O)N1CCCCC1
InChI	InChI	1.06	InChI=1S/C23H26N4O3/c1-15-12-18(16(2)24-19-9-5-4-8-17(19)23(29)30)22-25-20(13-21(28)27(22)14-15)26-10-6-3-7-11-26/h4-5,8-9,12,14,16,24H,3,6-7,10-11,13H2,1-2H3/p+1/t16-/m1/s1
InChIKey	InChI	1.06	QCAAPBLGXMBOBO-MRXNPFEDSA-O
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Nc1ccccc1C(O)=O)c2cc(C)c[n+]3C(=O)CC(=Nc23)N4CCCCC4
SMILES	CACTVS	3.385	C[CH](Nc1ccccc1C(O)=O)c2cc(C)c[n+]3C(=O)CC(=Nc23)N4CCCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(c2[n+](c1)C(=O)CC(=N2)N3CCCCC3)[C@@H](C)Nc4ccccc4C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c2[n+](c1)C(=O)CC(=N2)N3CCCCC3)C(C)Nc4ccccc4C(=O)O

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