Loading
PDBj
MenuPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help

X3V

Summary
Name:4-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide
Formula:C18 H16 Cl N5 O3 S
Formal charge:0
Formula weight:417.869 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.014-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide
OpenEye OEToolkits2.0.74-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-~{N}-(oxetan-3-yl)thiophene-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2c(cc(C(NC1COC1)=O)s2)n4ncc(NC(Nc3c(cccc3)Cl)=O)c4
InChIInChI1.03InChI=1S/C18H16ClN5O3S/c19-14-3-1-2-4-15(14)23-18(26)22-11-6-20-24(7-11)13-5-16(28-10-13)17(25)21-12-8-27-9-12/h1-7,10,12H,8-9H2,(H,21,25)(H2,22,23,26)
InChIKeyInChI1.03FPVKFPPNOMNINZ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Clc1ccccc1NC(=O)Nc2cnn(c2)c3csc(c3)C(=O)NC4COC4
SMILESCACTVS3.385Clc1ccccc1NC(=O)Nc2cnn(c2)c3csc(c3)C(=O)NC4COC4
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(c(c1)NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)Cl
SMILESOpenEye OEToolkits2.0.7c1ccc(c(c1)NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)Cl

226262

数据于2024-10-16公开中

PDB statisticsPDBj update infoContact PDBjnumon