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Summary Geometry Related PDB entries

4RK

Summary

Name:	(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one
Formula:	C25 H22 N8 O S
Formal charge:	0
Formula weight:	482.56 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2Z,5Z)-2-[(4-ethylphenyl)imino]-3-methyl-5-[(2-{[4-(1H-tetrazol-5-yl)phenyl]amino}pyridin-4-yl)methylidene]-1,3-thiazolidin-4-one
OpenEye OEToolkits	1.9.2	(2Z,5Z)-2-(4-ethylphenyl)imino-3-methyl-5-[[2-[[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]amino]pyridin-4-yl]methylidene]-1,3-thiazolidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCc1ccc(cc1)\N=C2\N(C(C(S2)=[C@H]c5cc(Nc3ccc(cc3)c4nnnn4)ncc5)=O)C
InChI	InChI	1.03	InChI=1S/C25H22N8OS/c1-3-16-4-8-20(9-5-16)28-25-33(2)24(34)21(35-25)14-17-12-13-26-22(15-17)27-19-10-6-18(7-11-19)23-29-31-32-30-23/h4-15H,3H2,1-2H3,(H,26,27)(H,29,30,31,32)/b21-14-,28-25-
InChIKey	InChI	1.03	WWPZBBQLQAEXGE-ZMSDRGEISA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1ccc(cc1)N=C2S\C(=C/c3ccnc(Nc4ccc(cc4)c5[nH]nnn5)c3)C(=O)N2C
SMILES	CACTVS	3.385	CCc1ccc(cc1)N=C2SC(=Cc3ccnc(Nc4ccc(cc4)c5[nH]nnn5)c3)C(=O)N2C
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCc1ccc(cc1)/N=C\2/N(C(=O)/C(=C/c3ccnc(c3)Nc4ccc(cc4)c5[nH]nnn5)/S2)C
SMILES	OpenEye OEToolkits	1.9.2	CCc1ccc(cc1)N=C2N(C(=O)C(=Cc3ccnc(c3)Nc4ccc(cc4)c5[nH]nnn5)S2)C

220113

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