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Summary Geometry Related PDB entries

5D0

Summary

Name:	2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine
Formula:	C25 H32 N4 O2
Formal charge:	0
Formula weight:	420.547 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine
OpenEye OEToolkits	1.9.2	2-[4-[5-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenoxy]pentoxy]phenyl]-1,4,5,6-tetrahydropyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(Oc2ccc(C=1NCCCN=1)cc2)CCCCOc3ccc(cc3)C4=NCCCN4
InChI	InChI	1.03	InChI=1S/C25H32N4O2/c1(2-18-30-22-10-6-20(7-11-22)24-26-14-4-15-27-24)3-19-31-23-12-8-21(9-13-23)25-28-16-5-17-29-25/h6-13H,1-5,14-19H2,(H,26,27)(H,28,29)
InChIKey	InChI	1.03	KPYLNHFSSDNDFO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C(CCOc1ccc(cc1)C2=NCCCN2)CCOc3ccc(cc3)C4=NCCCN4
SMILES	CACTVS	3.385	C(CCOc1ccc(cc1)C2=NCCCN2)CCOc3ccc(cc3)C4=NCCCN4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1C2=NCCCN2)OCCCCCOc3ccc(cc3)C4=NCCCN4
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1C2=NCCCN2)OCCCCCOc3ccc(cc3)C4=NCCCN4

222415

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