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Summary Geometry Related PDB entries

W33

Summary

Name:	5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE
Synonyms:	COMPOUND VII
Formula:	C18 H21 Cl N2 O3
Formal charge:	0
Formula weight:	348.824 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-{5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methylisoxazole
OpenEye OEToolkits	1.5.0	5-[5-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2c(OCCCCCc1onc(c1)C)ccc(c2)C3=NCCO3
SMILES_CANONICAL	CACTVS	3.341	Cc1cc(CCCCCOc2ccc(cc2Cl)C3=NCCO3)on1
SMILES	CACTVS	3.341	Cc1cc(CCCCCOc2ccc(cc2Cl)C3=NCCO3)on1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(on1)CCCCCOc2ccc(cc2Cl)C3=NCCO3
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(on1)CCCCCOc2ccc(cc2Cl)C3=NCCO3
InChI	InChI	1.03	InChI=1S/C18H21ClN2O3/c1-13-11-15(24-21-13)5-3-2-4-9-22-17-7-6-14(12-16(17)19)18-20-8-10-23-18/h6-7,11-12H,2-5,8-10H2,1H3
InChIKey	InChI	1.03	FCSKOFQQCWLGMV-UHFFFAOYSA-N

222624

數據於2024-07-17公開中

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