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Summary Geometry Related PDB entries

LRD

Summary

Name:	2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
Synonyms:	Chlorophenol Red
Formula:	C19 H12 Cl2 O5 S
Formal charge:	0
Formula weight:	423.267 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
OpenEye OEToolkits	1.7.6	2-[(E)-(3-chloranyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)-(3-chloranyl-4-oxidanyl-phenyl)methyl]benzenesulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	ClC3=CC(=C(/c1ccc(O)c(Cl)c1)c2ccccc2S(=O)(=O)O)\C=CC3=O
InChI	InChI	1.03	InChI=1S/C19H12Cl2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26/h1-10,22H,(H,24,25,26)/b19-12+
InChIKey	InChI	1.03	QXTPRQZMDKBTAI-XDHOZWIPSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1Cl)C(=C\2C=CC(=O)C(=C\2)Cl)/c3ccccc3[S](O)(=O)=O
SMILES	CACTVS	3.385	Oc1ccc(cc1Cl)C(=C2C=CC(=O)C(=C2)Cl)c3ccccc3[S](O)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)/C(=C/2\C=CC(=O)C(=C2)Cl)/c3ccc(c(c3)Cl)O)S(=O)(=O)O
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)C(=C2C=CC(=O)C(=C2)Cl)c3ccc(c(c3)Cl)O)S(=O)(=O)O

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