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D2K

Summary

Name:	ethyl 4-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}butanoate
Formula:	C22 H27 N5 O4
Formal charge:	0
Formula weight:	425.481 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	ethyl 4-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}butanoate
OpenEye OEToolkits	1.7.0	ethyl 4-[3-[[2,4-bis(azanyl)-5-methyl-pyrido[2,3-d]pyrimidin-6-yl]methyl]-4-methoxy-phenoxy]butanoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC)CCCOc1cc(c(OC)cc1)Cc2c(c3c(nc2)nc(nc3N)N)C
SMILES_CANONICAL	CACTVS	3.370	CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
SMILES	CACTVS	3.370	CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCOC(=O)CCCOc1ccc(c(c1)Cc2cnc3c(c2C)c(nc(n3)N)N)OC
SMILES	OpenEye OEToolkits	1.7.0	CCOC(=O)CCCOc1ccc(c(c1)Cc2cnc3c(c2C)c(nc(n3)N)N)OC
InChI	InChI	1.03	InChI=1S/C22H27N5O4/c1-4-30-18(28)6-5-9-31-16-7-8-17(29-3)14(11-16)10-15-12-25-21-19(13(15)2)20(23)26-22(24)27-21/h7-8,11-12H,4-6,9-10H2,1-3H3,(H4,23,24,25,26,27)
InChIKey	InChI	1.03	OJXNTDHQQMJPKJ-UHFFFAOYSA-N

220113

PDB entries from 2024-05-22

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