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Summary Geometry Related PDB entries

1XT

Summary

Name:	5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]oxy}phenyl)-1-(3-methylphenyl)-1H-pyrazole-3-carboxylic acid
Formula:	C29 H22 N2 O6
Formal charge:	0
Formula weight:	494.495 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(4-{[4-(5-carboxyfuran-2-yl)benzyl]oxy}phenyl)-1-(3-methylphenyl)-1H-pyrazole-3-carboxylic acid
OpenEye OEToolkits	1.7.6	5-[4-[[4-(5-carboxyfuran-2-yl)phenyl]methoxy]phenyl]-1-(3-methylphenyl)pyrazole-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c2nn(c1cc(ccc1)C)c(c2)c5ccc(OCc3ccc(cc3)c4oc(C(=O)O)cc4)cc5
InChI	InChI	1.03	InChI=1S/C29H22N2O6/c1-18-3-2-4-22(15-18)31-25(16-24(30-31)28(32)33)20-9-11-23(12-10-20)36-17-19-5-7-21(8-6-19)26-13-14-27(37-26)29(34)35/h2-16H,17H2,1H3,(H,32,33)(H,34,35)
InChIKey	InChI	1.03	ZSLZQFLXJWWMLW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(c1)n2nc(cc2c3ccc(OCc4ccc(cc4)c5oc(cc5)C(O)=O)cc3)C(O)=O
SMILES	CACTVS	3.385	Cc1cccc(c1)n2nc(cc2c3ccc(OCc4ccc(cc4)c5oc(cc5)C(O)=O)cc3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cccc(c1)n2c(cc(n2)C(=O)O)c3ccc(cc3)OCc4ccc(cc4)c5ccc(o5)C(=O)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(c1)n2c(cc(n2)C(=O)O)c3ccc(cc3)OCc4ccc(cc4)c5ccc(o5)C(=O)O

225681

數據於2024-10-02公開中

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