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Summary Geometry Related PDB entries

A82

Summary

Name:	2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
Formula:	C22 H24 N4 O4
Formal charge:	0
Formula weight:	408.45 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-({(1R)-1-[7-methyl-2-(morpholin-4-yl)-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl]ethyl}amino)benzoic acid
OpenEye OEToolkits	1.7.6	2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccccc1NC(C=4C3=NC(N2CCOCC2)=CC(=O)N3C=C(C=4)C)C
InChI	InChI	1.03	InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1
InChIKey	InChI	1.03	IRTDIKMSKMREGO-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C
SMILES	CACTVS	3.385	C[CH](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC1=CN2C(=O)C=C(N=C2C(=C1)[C@@H](C)Nc3ccccc3C(=O)O)N4CCOCC4
SMILES	OpenEye OEToolkits	1.7.6	CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)Nc3ccccc3C(=O)O)N4CCOCC4

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