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Summary Geometry Related PDB entries

NY9

Summary

Name:	N-{2-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]ethyl}-N'-[(pyridin-3-yl)methyl]urea
Formula:	C23 H28 N4 O3
Formal charge:	0
Formula weight:	408.493 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{2-[7-(diethylamino)-4-methyl-2-oxo-2H-1-benzopyran-3-yl]ethyl}-N'-[(pyridin-3-yl)methyl]urea
OpenEye OEToolkits	2.0.7	1-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-3-(pyridin-3-ylmethyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCN(CC)c1ccc2c(c1)OC(=O)C(CCNC(=O)NCc1cccnc1)=C2C
InChI	InChI	1.03	InChI=1S/C23H28N4O3/c1-4-27(5-2)18-8-9-19-16(3)20(22(28)30-21(19)13-18)10-12-25-23(29)26-15-17-7-6-11-24-14-17/h6-9,11,13-14H,4-5,10,12,15H2,1-3H3,(H2,25,26,29)
InChIKey	InChI	1.03	WLXNTQQMVXKPGD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)c1ccc2C(=C(CCNC(=O)NCc3cccnc3)C(=O)Oc2c1)C
SMILES	CACTVS	3.385	CCN(CC)c1ccc2C(=C(CCNC(=O)NCc3cccnc3)C(=O)Oc2c1)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCNC(=O)NCc3cccnc3
SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCNC(=O)NCc3cccnc3

222415

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