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Summary Geometry Related PDB entries

93I

Summary

Name:	7-methyl-2-morpholin-4-yl-9-[(1~{R})-1-phenylazanylethyl]-3~{H}-pyrido[1,2-a]pyrimidin-4-one
Formula:	C21 H24 N4 O2
Formal charge:	0
Formula weight:	364.441 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R)-9-[(1R)-1-anilinoethyl]-7-methyl-2-(morpholin-4-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
OpenEye OEToolkits	2.0.7	7-methyl-2-morpholin-4-yl-9-[(1~{R})-1-phenylazanylethyl]pyrido[1,2-a]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(Nc1ccccc1)C1=CC(C)=CN2C1=NC(=CC2=O)N1CCOCC1
InChI	InChI	1.03	InChI=1S/C21H24N4O2/c1-15-12-18(16(2)22-17-6-4-3-5-7-17)21-23-19(13-20(26)25(21)14-15)24-8-10-27-11-9-24/h3-7,12-14,16,22H,8-11H2,1-2H3/t16-/m1/s1
InChIKey	InChI	1.03	CPRAGQJXBLMUEL-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Nc1ccccc1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C
SMILES	CACTVS	3.385	C[CH](Nc1ccccc1)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=CN2C(=O)C=C(N=C2C(=C1)[C@@H](C)Nc3ccccc3)N4CCOCC4
SMILES	OpenEye OEToolkits	2.0.7	CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)Nc3ccccc3)N4CCOCC4

221371

PDB entries from 2024-06-19

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