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

07N

Summary
Name:2-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
Formula:C15 H15 Cl2 F N4 O3 S
Formal charge:0
Formula weight:421.274 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(3S,4R)-4-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
OpenEye OEToolkits1.7.22-[(3S,4R)-4-[[3,4-bis(chloranyl)-5-methyl-1H-pyrrol-2-yl]carbonylamino]-3-fluoranyl-piperidin-1-yl]-1,3-thiazole-5-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1c(Cl)c(nc1C(=O)NC3C(F)CN(c2ncc(s2)C(=O)O)CC3)C
InChIInChI1.03InChI=1S/C15H15Cl2FN4O3S/c1-6-10(16)11(17)12(20-6)13(23)21-8-2-3-22(5-7(8)18)15-19-4-9(26-15)14(24)25/h4,7-8,20H,2-3,5H2,1H3,(H,21,23)(H,24,25)/t7-,8+/m0/s1
InChIKeyInChI1.03BGDGHNSKANYMHF-JGVFFNPUSA-N
SMILES_CANONICALCACTVS3.370Cc1[nH]c(C(=O)N[C@@H]2CCN(C[C@@H]2F)c3sc(cn3)C(O)=O)c(Cl)c1Cl
SMILESCACTVS3.370Cc1[nH]c(C(=O)N[CH]2CCN(C[CH]2F)c3sc(cn3)C(O)=O)c(Cl)c1Cl
SMILES_CANONICALOpenEye OEToolkits1.7.2Cc1c(c(c([nH]1)C(=O)N[C@@H]2CCN(C[C@@H]2F)c3ncc(s3)C(=O)O)Cl)Cl
SMILESOpenEye OEToolkits1.7.2Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2F)c3ncc(s3)C(=O)O)Cl)Cl

225158

PDB entries from 2024-09-18

PDB statisticsPDBj update infoContact PDBjnumon