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Summary Geometry Related PDB entries

ZYH

Summary

Name:	(2-cyclohexyl-1,3-benzoxazol-6-yl){3-[4-(pyrimidin-2-yl)piperazin-1-yl]azetidin-1-yl}methanone
Formula:	C25 H30 N6 O2
Formal charge:	0
Formula weight:	446.545 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2-cyclohexyl-1,3-benzoxazol-6-yl){3-[4-(pyrimidin-2-yl)piperazin-1-yl]azetidin-1-yl}methanone
OpenEye OEToolkits	1.7.0	(2-cyclohexyl-1,3-benzoxazol-6-yl)-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1ccc2nc(oc2c1)C3CCCCC3)N6CC(N5CCN(c4ncccn4)CC5)C6
SMILES_CANONICAL	CACTVS	3.370	O=C(N1CC(C1)N2CCN(CC2)c3ncccn3)c4ccc5nc(oc5c4)C6CCCCC6
SMILES	CACTVS	3.370	O=C(N1CC(C1)N2CCN(CC2)c3ncccn3)c4ccc5nc(oc5c4)C6CCCCC6
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cnc(nc1)N2CCN(CC2)C3CN(C3)C(=O)c4ccc5c(c4)oc(n5)C6CCCCC6
SMILES	OpenEye OEToolkits	1.7.0	c1cnc(nc1)N2CCN(CC2)C3CN(C3)C(=O)c4ccc5c(c4)oc(n5)C6CCCCC6
InChI	InChI	1.03	InChI=1S/C25H30N6O2/c32-24(19-7-8-21-22(15-19)33-23(28-21)18-5-2-1-3-6-18)31-16-20(17-31)29-11-13-30(14-12-29)25-26-9-4-10-27-25/h4,7-10,15,18,20H,1-3,5-6,11-14,16-17H2
InChIKey	InChI	1.03	IABLYMUVWHQTGC-UHFFFAOYSA-N

223532

数据于2024-08-07公开中

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