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Summary Geometry Related PDB entries

RN8

Summary

Name:	3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-carboxylic acid)
Formula:	C22 H16 N2 O4 S2
Formal charge:	0
Formula weight:	436.503 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3,3'-benzene-1,4-diylbis(4-cyano-5-ethylthiophene-2-carboxylic acid)
OpenEye OEToolkits	1.7.2	3-[4-(2-carboxy-4-cyano-5-ethyl-thiophen-3-yl)phenyl]-4-cyano-5-ethyl-thiophene-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1c(c(sc1CC)C(=O)O)c3ccc(c2c(C#N)c(sc2C(=O)O)CC)cc3
SMILES_CANONICAL	CACTVS	3.370	CCc1sc(C(O)=O)c(c2ccc(cc2)c3c(sc(CC)c3C#N)C(O)=O)c1C#N
SMILES	CACTVS	3.370	CCc1sc(C(O)=O)c(c2ccc(cc2)c3c(sc(CC)c3C#N)C(O)=O)c1C#N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	CCc1c(c(c(s1)C(=O)O)c2ccc(cc2)c3c(c(sc3C(=O)O)CC)C#N)C#N
SMILES	OpenEye OEToolkits	1.7.2	CCc1c(c(c(s1)C(=O)O)c2ccc(cc2)c3c(c(sc3C(=O)O)CC)C#N)C#N
InChI	InChI	1.03	InChI=1S/C22H16N2O4S2/c1-3-15-13(9-23)17(19(29-15)21(25)26)11-5-7-12(8-6-11)18-14(10-24)16(4-2)30-20(18)22(27)28/h5-8H,3-4H2,1-2H3,(H,25,26)(H,27,28)
InChIKey	InChI	1.03	BWTPBGGGXPNPMW-UHFFFAOYSA-N

221716

PDB entries from 2024-06-26

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