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Summary Geometry Related PDB entries

W59

Summary

Name:	5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE
Synonyms:	COMPOUND III(S)
Formula:	C22 H30 N2 O3
Formal charge:	0
Formula weight:	370.485 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-(7-{4-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methylisoxazole
OpenEye OEToolkits	1.5.0	5-[7-[4-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy]heptyl]-3-methyl-1,2-oxazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N1=C(OCC1CC)c3ccc(OCCCCCCCc2onc(c2)C)cc3
SMILES_CANONICAL	CACTVS	3.341	CC[C@H]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2
SMILES	CACTVS	3.341	CC[CH]1COC(=N1)c2ccc(OCCCCCCCc3onc(C)c3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC[C@H]1COC(=N1)c2ccc(cc2)OCCCCCCCc3cc(no3)C
SMILES	OpenEye OEToolkits	1.5.0	CCC1COC(=N1)c2ccc(cc2)OCCCCCCCc3cc(no3)C
InChI	InChI	1.03	InChI=1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3/t19-/m0/s1
InChIKey	InChI	1.03	PZDSRPCFNWOUFP-IBGZPJMESA-N

222415

PDB entries from 2024-07-10

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