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Summary Geometry Related PDB entries

VXR

Summary

Name:	(5Z)-5-[(5-ETHYL-2-FURYL)METHYLENE]-2-{[(S)-(4-FLUOROPHENYL)(1H-TETRAZOL-5-YL)METHYL]AMINO}-1,3-THIAZOL-4(5H)-ONE
Formula:	C18 H15 F N6 O2 S
Formal charge:	0
Formula weight:	398.414 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-{[(S)-(4-fluorophenyl)(1H-tetrazol-5-yl)methyl]amino}-1,3-thiazol-4(5H)-one
OpenEye OEToolkits	1.5.0	(5Z)-5-[(5-ethylfuran-2-yl)methylidene]-2-[[(S)-(4-fluorophenyl)-(1H-1,2,3,4-tetrazol-5-yl)methyl]amino]-1,3-thiazol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(cc1)C(c2nnnn2)NC3=NC(=O)C(\S3)=C\c4oc(cc4)CC
SMILES_CANONICAL	CACTVS	3.341	CCc1oc(cc1)\C=C2/SC(=NC2=O)N[C@H](c3[nH]nnn3)c4ccc(F)cc4
SMILES	CACTVS	3.341	CCc1oc(cc1)C=C2SC(=NC2=O)N[CH](c3[nH]nnn3)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCc1ccc(o1)\C=C/2\C(=O)N=C(S2)N[C@@H](c3ccc(cc3)F)c4[nH]nnn4
SMILES	OpenEye OEToolkits	1.5.0	CCc1ccc(o1)C=C2C(=O)N=C(S2)NC(c3ccc(cc3)F)c4[nH]nnn4
InChI	InChI	1.03	InChI=1S/C18H15FN6O2S/c1-2-12-7-8-13(27-12)9-14-17(26)21-18(28-14)20-15(16-22-24-25-23-16)10-3-5-11(19)6-4-10/h3-9,15H,2H2,1H3,(H,20,21,26)(H,22,23,24,25)/b14-9-/t15-/m0/s1
InChIKey	InChI	1.03	BKZOQCGDCHOGOQ-MZLJFPOFSA-N

218853

PDB entries from 2024-04-24

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