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Summary Geometry Related PDB entries

XOV

Summary

Name:	(2s,4R)-2-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
Formula:	C19 H22 Cl F N2 O4
Formal charge:	0
Formula weight:	396.84 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2s,4R)-2-{4-[(2-chloro-4-fluorophenoxy)methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one
OpenEye OEToolkits	2.0.7	2-[4-[(2-chloranyl-4-fluoranyl-phenoxy)methyl]piperidin-1-yl]carbonyl-7-oxa-5-azaspiro[3.4]octan-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(cc1Cl)F)OCC4CCN(C(C3CC2(COC(=O)N2)C3)=O)CC4
InChI	InChI	1.03	InChI=1S/C19H22ClFN2O4/c20-15-7-14(21)1-2-16(15)26-10-12-3-5-23(6-4-12)17(24)13-8-19(9-13)11-27-18(25)22-19/h1-2,7,12-13H,3-6,8-11H2,(H,22,25)/t13-,19+
InChIKey	InChI	1.03	ZXSYTHGPTJFVMM-XVDXERDNSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(OC[C@H]2CCN(CC2)C(=O)[C@H]3C[C@]4(COC(=O)N4)C3)c(Cl)c1
SMILES	CACTVS	3.385	Fc1ccc(OC[CH]2CCN(CC2)C(=O)[CH]3C[C]4(COC(=O)N4)C3)c(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)C3CC4(C3)COC(=O)N4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1F)Cl)OCC2CCN(CC2)C(=O)C3CC4(C3)COC(=O)N4

222415

数据于2024-07-10公开中

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