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Summary Geometry Related PDB entries

A1LZ0

Summary

Name:	1-(4-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
Formula:	C27 H34 F N5 O4
Formal charge:	0
Formula weight:	511.588 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-(4-fluorophenyl)-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H34FN5O4/c1-6-17(7-2)23-22-20(25(34)35)16-21(29-24(22)33(30-23)19-10-8-18(28)9-11-19)31-12-14-32(15-13-31)26(36)37-27(3,4)5/h8-11,16-17H,6-7,12-15H2,1-5H3,(H,34,35)
InChIKey	InChI	1.06	INLRCMPKVUBZEU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(CC)c1nn(c2ccc(F)cc2)c3nc(cc(C(O)=O)c13)N4CCN(CC4)C(=O)OC(C)(C)C
SMILES	CACTVS	3.385	CCC(CC)c1nn(c2ccc(F)cc2)c3nc(cc(C(O)=O)c13)N4CCN(CC4)C(=O)OC(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(cc3)F)N4CCN(CC4)C(=O)OC(C)(C)C)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(cc3)F)N4CCN(CC4)C(=O)OC(C)(C)C)C(=O)O

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