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Summary Geometry Related PDB entries

1XU

Summary

Name:	5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid
Formula:	C28 H18 Cl3 N3 O3 S
Formal charge:	0
Formula weight:	582.885 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[3-chloro-4-({4-[1-(3,4-dichlorophenyl)-1H-pyrazol-5-yl]benzyl}carbamothioyl)phenyl]furan-2-carboxylic acid
OpenEye OEToolkits	1.7.6	5-[3-chloranyl-4-[[4-[2-(3,4-dichlorophenyl)pyrazol-3-yl]phenyl]methylcarbamothioyl]phenyl]furan-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1Cl)n2nccc2c3ccc(cc3)CNC(=S)c4ccc(cc4Cl)c5oc(C(=O)O)cc5
InChI	InChI	1.03	InChI=1S/C28H18Cl3N3O3S/c29-21-8-6-19(14-23(21)31)34-24(11-12-33-34)17-3-1-16(2-4-17)15-32-27(38)20-7-5-18(13-22(20)30)25-9-10-26(37-25)28(35)36/h1-14H,15H2,(H,32,38)(H,35,36)
InChIKey	InChI	1.03	XXQKNGSPGDXDMG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3ccc(cc3)c4ccnn4c5ccc(Cl)c(Cl)c5
SMILES	CACTVS	3.385	OC(=O)c1oc(cc1)c2ccc(c(Cl)c2)C(=S)NCc3ccc(cc3)c4ccnn4c5ccc(Cl)c(Cl)c5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1CNC(=S)c2ccc(cc2Cl)c3ccc(o3)C(=O)O)c4ccnn4c5ccc(c(c5)Cl)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1CNC(=S)c2ccc(cc2Cl)c3ccc(o3)C(=O)O)c4ccnn4c5ccc(c(c5)Cl)Cl

219140

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