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Summary Geometry Related PDB entries

JED

Summary

Name:	3-(4-bromophenyl)-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Formula:	C20 H14 Br N3 O2
Formal charge:	0
Formula weight:	408.248 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(4-bromophenyl)-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
OpenEye OEToolkits	2.0.6	3-(4-bromophenyl)-6-(4-methylphenyl)-1~{H}-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c13c(nnc1c2ccc(Br)cc2)nc(cc3C(O)=O)c4ccc(C)cc4
InChI	InChI	1.03	InChI=1S/C20H14BrN3O2/c1-11-2-4-12(5-3-11)16-10-15(20(25)26)17-18(23-24-19(17)22-16)13-6-8-14(21)9-7-13/h2-10H,1H3,(H,25,26)(H,22,23,24)
InChIKey	InChI	1.03	ZSKVLMBZFPQPHV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(cc1)c2cc(C(O)=O)c3c([nH]nc3c4ccc(Br)cc4)n2
SMILES	CACTVS	3.385	Cc1ccc(cc1)c2cc(C(O)=O)c3c([nH]nc3c4ccc(Br)cc4)n2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)c2cc(c3c(n[nH]c3n2)c4ccc(cc4)Br)C(=O)O
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1)c2cc(c3c(n[nH]c3n2)c4ccc(cc4)Br)C(=O)O

218500

건을2024-04-17부터공개중

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