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Summary Geometry Related PDB entries

WS0

Summary

Name:	{(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid
Formula:	C22 H26 N4 O3
Formal charge:	0
Formula weight:	394.467 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{(1r,4r)-4-[4-(4-amino-7,7-dimethyl-7H-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl}acetic acid
OpenEye OEToolkits	2.0.7	2-[4-[4-(4-azanyl-7,7-dimethyl-pyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC1CCC(CC1)c1ccc(cc1)C1=Nc2c(ncnc2N)OC1(C)C
InChI	InChI	1.06	InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)/t13-,14-
InChIKey	InChI	1.06	FUIYMYNYUHVDPT-HDJSIYSDSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[C@H]4CC[C@@H](CC4)CC(O)=O
SMILES	CACTVS	3.385	CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[CH]4CC[CH](CC4)CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(C(=Nc2c(ncnc2O1)N)c3ccc(cc3)C4CCC(CC4)CC(=O)O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(C(=Nc2c(ncnc2O1)N)c3ccc(cc3)C4CCC(CC4)CC(=O)O)C

222415

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