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Summary Geometry Related PDB entries

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Summary

Name:	{4-[4-(1,3-benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone
Formula:	C22 H21 N3 O4
Formal charge:	0
Formula weight:	391.42 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{4-[4-(1,3-benzoxazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}(1-hydroxycyclopropyl)methanone
OpenEye OEToolkits	2.0.7	[4-(1,3-benzoxazol-2-yl)phenyl]-[4-(1-oxidanylcyclopropyl)carbonylpiperazin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1N(CCN(C1)C(c4ccc(c3nc2c(cccc2)o3)cc4)=O)C(C5(CC5)O)=O
InChI	InChI	1.03	InChI=1S/C22H21N3O4/c26-20(24-11-13-25(14-12-24)21(27)22(28)9-10-22)16-7-5-15(6-8-16)19-23-17-3-1-2-4-18(17)29-19/h1-8,28H,9-14H2
InChIKey	InChI	1.03	FGXGECPNCZCUAJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1(CC1)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)c4oc5ccccc5n4
SMILES	CACTVS	3.385	OC1(CC1)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)c4oc5ccccc5n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)nc(o2)c3ccc(cc3)C(=O)N4CCN(CC4)C(=O)C5(CC5)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)nc(o2)c3ccc(cc3)C(=O)N4CCN(CC4)C(=O)C5(CC5)O

218853

건을2024-04-24부터공개중

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