English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

A1L0A

Summary

Name:	1-(4-fluorophenyl)-6-[4-(2-methylpropoxycarbonyl)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-methylpropoxycarbonyl)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/c1-5-18(6-2)24-23-21(26(34)35)15-22(29-25(23)33(30-24)20-9-7-19(28)8-10-20)31-11-13-32(14-12-31)27(36)37-16-17(3)4/h7-10,15,17-18H,5-6,11-14,16H2,1-4H3,(H,34,35)
InChIKey	InChI	1.06	HISOUHMSGUISKF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(CC)c1nn(c2ccc(F)cc2)c3nc(cc(C(O)=O)c13)N4CCN(CC4)C(=O)OCC(C)C
SMILES	CACTVS	3.385	CCC(CC)c1nn(c2ccc(F)cc2)c3nc(cc(C(O)=O)c13)N4CCN(CC4)C(=O)OCC(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(cc3)F)N4CCN(CC4)C(=O)OCC(C)C)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCC(CC)c1c2c(cc(nc2n(n1)c3ccc(cc3)F)N4CCN(CC4)C(=O)OCC(C)C)C(=O)O

248942

PDB entries from 2026-02-11

PDB statistics

PDBj update info

Contact PDBj

numon