Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

A1CQT

Summary
Name:4-chloro-1,3-dimethyl-N-(2-{[3-oxo-3-(pyrrolidin-1-yl)propyl](3-phenylpropyl)amino}ethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
Formula:C27 H35 Cl N6 O2
Formal charge:0
Formula weight:511.059 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.524-chloro-1,3-dimethyl-N-(2-{[3-oxo-3-(pyrrolidin-1-yl)propyl](3-phenylpropyl)amino}ethyl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
OpenEye OEToolkits3.1.0.04-chloranyl-1,3-dimethyl-~{N}-[2-[(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)-(3-phenylpropyl)amino]ethyl]pyrazolo[3,4-b]pyridine-5-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(CCN(CCCc1ccccc1)CCNC(=O)c1cnc2c(c1Cl)c(C)nn2C)N1CCCC1
InChIInChI1.06InChI=1S/C27H35ClN6O2/c1-20-24-25(28)22(19-30-26(24)32(2)31-20)27(36)29-13-18-33(14-8-11-21-9-4-3-5-10-21)17-12-23(35)34-15-6-7-16-34/h3-5,9-10,19H,6-8,11-18H2,1-2H3,(H,29,36)
InChIKeyInChI1.06NWHPUFLAUFXDCP-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1nc(C)c2c(Cl)c(cnc12)C(=O)NCCN(CCCc3ccccc3)CCC(=O)N4CCCC4
SMILESCACTVS3.385Cn1nc(C)c2c(Cl)c(cnc12)C(=O)NCCN(CCCc3ccccc3)CCC(=O)N4CCCC4
SMILES_CANONICALOpenEye OEToolkits3.1.0.0Cc1c2c(c(cnc2n(n1)C)C(=O)NCCN(CCCc3ccccc3)CCC(=O)N4CCCC4)Cl
SMILESOpenEye OEToolkits3.1.0.0Cc1c2c(c(cnc2n(n1)C)C(=O)NCCN(CCCc3ccccc3)CCC(=O)N4CCCC4)Cl

248636

PDB entries from 2026-02-04

PDB statisticsPDBj update infoContact PDBjnumon