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Summary Geometry Related PDB entries

N47

Summary

Name:	N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine
Formula:	C20 H29 N5 O2
Formal charge:	0
Formula weight:	371.477 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine
OpenEye OEToolkits	2.0.7	~{N}2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-~{N}4,6-dimethyl-pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(c3nc(Nc2cc(OCCCN1CCCC1)c(OC)cc2)nc(C)c3)C
InChI	InChI	1.03	InChI=1S/C20H29N5O2/c1-15-13-19(21-2)24-20(22-15)23-16-7-8-17(26-3)18(14-16)27-12-6-11-25-9-4-5-10-25/h7-8,13-14H,4-6,9-12H2,1-3H3,(H2,21,22,23,24)
InChIKey	InChI	1.03	HWEQZXCORSHBDW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNc1cc(C)nc(Nc2ccc(OC)c(OCCCN3CCCC3)c2)n1
SMILES	CACTVS	3.385	CNc1cc(C)nc(Nc2ccc(OC)c(OCCCN3CCCC3)c2)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)Nc2ccc(c(c2)OCCCN3CCCC3)OC)NC
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)Nc2ccc(c(c2)OCCCN3CCCC3)OC)NC

226262

건을2024-10-16부터공개중

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