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Summary Geometry Related PDB entries

5YF

Summary

Name:	7-[(4-fluoranylphenoxy)methyl]-3-[(1~{S},2~{S})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Formula:	C18 H17 F N2 O3 S
Formal charge:	0
Formula weight:	360.403 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	7-[(4-fluoranylphenoxy)methyl]-3-[(1~{S},2~{S})-2-(hydroxymethyl)cyclopropyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C18H17FN2O3S/c1-10-17(15-6-11(15)8-22)21-16(23)7-13(20-18(21)25-10)9-24-14-4-2-12(19)3-5-14/h2-5,7,11,15,22H,6,8-9H2,1H3/t11-,15+/m1/s1
InChIKey	InChI	1.03	CJDCZVBFZVDWJU-ABAIWWIYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C([C@H]2C[C@@H]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1
SMILES	CACTVS	3.385	CC1=C([CH]2C[CH]2CO)N3C(=O)C=C(COc4ccc(F)cc4)N=C3S1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC1=C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)[C@H]4C[C@@H]4CO
SMILES	OpenEye OEToolkits	2.0.4	CC1=C(N2C(=O)C=C(N=C2S1)COc3ccc(cc3)F)C4CC4CO

221716

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