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Summary Geometry Related PDB entries

W56

Summary

Name:	5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE
Synonyms:	COMPOUND V(S)
Formula:	C19 H24 N2 O3
Formal charge:	0
Formula weight:	328.405 Da
Component type:	NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N1=C(OCC1C)c3ccc(OCCCCCc2onc(c2)C)cc3
SMILES_CANONICAL	CACTVS	3.341	C[C@H]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3)cc2
SMILES	CACTVS	3.341	C[CH]1COC(=N1)c2ccc(OCCCCCc3onc(C)c3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(on1)CCCCCOc2ccc(cc2)C3=N[C@H](CO3)C
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(on1)CCCCCOc2ccc(cc2)C3=NC(CO3)C
InChI	InChI	1.03	InChI=1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3/t15-/m0/s1
InChIKey	InChI	1.03	UXIYKMARWUSIKU-HNNXBMFYSA-N

222415

PDB entries from 2024-07-10

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