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Summary Geometry Related PDB entries

3J0

Summary

Name:	5-{4-[({[4-(5-carboxyfuran-2-yl)phenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
Formula:	C29 H19 Cl2 N3 O5 S
Formal charge:	0
Formula weight:	592.449 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{4-[({[4-(5-carboxyfuran-2-yl)phenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
OpenEye OEToolkits	1.7.6	5-[4-[[[4-(5-carboxyfuran-2-yl)phenyl]carbothioylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CNC(=S)c4ccc(cc4)c5oc(C(=O)O)cc5
InChI	InChI	1.03	InChI=1S/C29H19Cl2N3O5S/c30-21-10-9-20(13-22(21)31)34-24(14-23(33-34)28(35)36)17-3-1-16(2-4-17)15-32-27(40)19-7-5-18(6-8-19)25-11-12-26(39-25)29(37)38/h1-14H,15H2,(H,32,40)(H,35,36)(H,37,38)
InChIKey	InChI	1.03	KWYNKWNVQJPKES-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1oc(cc1)c2ccc(cc2)C(=S)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O
SMILES	CACTVS	3.385	OC(=O)c1oc(cc1)c2ccc(cc2)C(=S)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1CNC(=S)c2ccc(cc2)c3ccc(o3)C(=O)O)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CNC(=S)c2ccc(cc2)c3ccc(o3)C(=O)O)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O

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