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Summary Geometry Related PDB entries

6Q7

Summary

Name:	4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid
Formula:	C27 H26 N2 O4 S
Formal charge:	0
Formula weight:	474.571 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{5-(3-tert-butylphenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrazol-3-yl}benzoic acid
OpenEye OEToolkits	2.0.4	4-[5-(3-~{tert}-butylphenyl)-1-(4-methylsulfonylphenyl)pyrazol-3-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c(c3cc(c1cc(ccc1)C(C)(C)C)n(c2ccc(cc2)S(C)(=O)=O)n3)ccc(c4)C(O)=O
InChI	InChI	1.03	InChI=1S/C27H26N2O4S/c1-27(2,3)21-7-5-6-20(16-21)25-17-24(18-8-10-19(11-9-18)26(30)31)28-29(25)22-12-14-23(15-13-22)34(4,32)33/h5-17H,1-4H3,(H,30,31)
InChIKey	InChI	1.03	HPXXLUZXJROKDE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)[S](C)(=O)=O)c4ccc(cc4)C(O)=O
SMILES	CACTVS	3.385	CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)[S](C)(=O)=O)c4ccc(cc4)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)C)c4ccc(cc4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.4	CC(C)(C)c1cccc(c1)c2cc(nn2c3ccc(cc3)S(=O)(=O)C)c4ccc(cc4)C(=O)O

224931

數據於2024-09-11公開中

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