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Summary Geometry Related PDB entries

D2Q

Summary

Name:	ethyl 5-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}pentanoate
Formula:	C23 H29 N5 O4
Formal charge:	0
Formula weight:	439.507 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCC)CCCCOc1ccc(OC)cc1Cc2c(c3c(nc2)nc(nc3N)N)C
SMILES_CANONICAL	CACTVS	3.370	CCOC(=O)CCCCOc1ccc(OC)cc1Cc2cnc3nc(N)nc(N)c3c2C
SMILES	CACTVS	3.370	CCOC(=O)CCCCOc1ccc(OC)cc1Cc2cnc3nc(N)nc(N)c3c2C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCOC(=O)CCCCOc1ccc(cc1Cc2cnc3c(c2C)c(nc(n3)N)N)OC
SMILES	OpenEye OEToolkits	1.7.0	CCOC(=O)CCCCOc1ccc(cc1Cc2cnc3c(c2C)c(nc(n3)N)N)OC
InChI	InChI	1.03	InChI=1S/C23H29N5O4/c1-4-31-19(29)7-5-6-10-32-18-9-8-17(30-3)12-15(18)11-16-13-26-22-20(14(16)2)21(24)27-23(25)28-22/h8-9,12-13H,4-7,10-11H2,1-3H3,(H4,24,25,26,27,28)
InChIKey	InChI	1.03	BHQORMWWDFDSIW-UHFFFAOYSA-N

224931

数据于2024-09-11公开中

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