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Summary Geometry Related PDB entries

GWE

Summary

Name:	N-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphenyl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl]carbonyl}phenoxy)acetamide
Formula:	C23 H19 Cl F4 N2 O5 S
Formal charge:	0
Formula weight:	546.919 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-{4-[amino(dihydroxy)-lambda~4~-sulfanyl]-2-methylphenyl}-2-(4-chloro-2-{[3-fluoro-5-(trifluoromethyl)phenyl]carbonyl}phenoxy)acetamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2cc(c(OCC(=O)Nc1ccc(cc1C)S(O)(O)N)cc2)C(=O)c3cc(F)cc(c3)C(F)(F)F
SMILES_CANONICAL	CACTVS	3.341	Cc1cc(ccc1NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(F)cc(c3)C(F)(F)F)[S](N)(O)O
SMILES	CACTVS	3.341	Cc1cc(ccc1NC(=O)COc2ccc(Cl)cc2C(=O)c3cc(F)cc(c3)C(F)(F)F)[S](N)(O)O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1cc(ccc1NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)F)C(F)(F)F)Cl)S(N)(O)O
SMILES	OpenEye OEToolkits	1.5.0	Cc1cc(ccc1NC(=O)COc2ccc(cc2C(=O)c3cc(cc(c3)F)C(F)(F)F)Cl)S(N)(O)O
InChI	InChI	1.03	InChI=1S/C23H19ClF4N2O5S/c1-12-6-17(36(29,33)34)3-4-19(12)30-21(31)11-35-20-5-2-15(24)10-18(20)22(32)13-7-14(23(26,27)28)9-16(25)8-13/h2-10,33-34H,11,29H2,1H3,(H,30,31)
InChIKey	InChI	1.03	RXLXGVALXIAUEE-UHFFFAOYSA-N

224931

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