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Summary Geometry Related PDB entries

3HW

Summary

Name:	5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]carbamothioyl}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)benzyl]carbamothioyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
OpenEye OEToolkits	1.7.6	5-[4-[[4-(5-carboxyfuran-2-yl)phenyl]methylcarbamothioyl]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)C(=S)NCc4ccc(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)17-5-7-19(8-6-17)27(40)32-15-16-1-3-18(4-2-16)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	DUABZPJSLNDCHQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1oc(cc1)c2ccc(CNC(=S)c3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O)cc2
SMILES	CACTVS	3.385	OC(=O)c1oc(cc1)c2ccc(CNC(=S)c3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O)cc2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1CNC(=S)c2ccc(cc2)c3cc(nn3c4ccc(c(c4)Cl)Cl)C(=O)O)c5ccc(o5)C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CNC(=S)c2ccc(cc2)c3cc(nn3c4ccc(c(c4)Cl)Cl)C(=O)O)c5ccc(o5)C(=O)O

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