Loading
PDBj
English日本語简体中文繁體中文한국어
✖
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
SummaryGeometryRelated PDB entries

2SZ

Summary
Name:6-(1H-benzimidazol-1-yl)-N-hydroxy-5-[4-({6-[(4-methylpiperazin-1-yl)methyl]pyridin-3-yl}ethynyl)phenyl]pyridine-3-carboxamide
Formula:C32 H29 N7 O2
Formal charge:0
Formula weight:543.618 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.016-(1H-benzimidazol-1-yl)-N-hydroxy-5-[4-({6-[(4-methylpiperazin-1-yl)methyl]pyridin-3-yl}ethynyl)phenyl]pyridine-3-carboxamide
OpenEye OEToolkits1.7.66-(benzimidazol-1-yl)-5-[4-[2-[6-[(4-methylpiperazin-1-yl)methyl]pyridin-3-yl]ethynyl]phenyl]-N-oxidanyl-pyridine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NO)c1cc(c(nc1)n2c3ccccc3nc2)c6ccc(C#Cc4ccc(nc4)CN5CCN(CC5)C)cc6
InChIInChI1.03InChI=1S/C32H29N7O2/c1-37-14-16-38(17-15-37)21-27-13-10-24(19-33-27)7-6-23-8-11-25(12-9-23)28-18-26(32(40)36-41)20-34-31(28)39-22-35-29-4-2-3-5-30(29)39/h2-5,8-13,18-20,22,41H,14-17,21H2,1H3,(H,36,40)
InChIKeyInChI1.03YJCPLYNHCKYCMY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6ccccc56)C(=O)NO
SMILESCACTVS3.385CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6ccccc56)C(=O)NO
SMILES_CANONICALOpenEye OEToolkits1.7.6CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6c5cccc6)C(=O)NO
SMILESOpenEye OEToolkits1.7.6CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6c5cccc6)C(=O)NO

218196

PDB entries from 2024-04-10

PDB statisticsPDBj update infoContact PDBjnumon