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

A1C6Z

Summary
Name:(3'R)-1'-{(1P)-5-amino-1-[2-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one
Formula:C23 H18 Cl F4 N5 O4
Formal charge:0
Formula weight:539.867 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(3'R)-1'-{(1P)-5-amino-1-[2-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carbonyl}-6-chloro-5-fluorospiro[[3,1]benzoxazine-4,3'-piperidin]-2(1H)-one
OpenEye OEToolkits3.1.0.0(4~{R})-1'-[5-azanyl-1-[2-(trifluoromethyloxy)phenyl]pyrazol-4-yl]carbonyl-6-chloranyl-5-fluoranyl-spiro[1~{H}-3,1-benzoxazine-4,3'-piperidine]-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52FC(F)(F)Oc1ccccc1n1ncc(c1N)C(=O)N1CCCC2(C1)OC(=O)Nc1ccc(Cl)c(F)c12
InChIInChI1.06InChI=1S/C23H18ClF4N5O4/c24-13-6-7-14-17(18(13)25)22(37-21(35)31-14)8-3-9-32(11-22)20(34)12-10-30-33(19(12)29)15-4-1-2-5-16(15)36-23(26,27)28/h1-2,4-7,10H,3,8-9,11,29H2,(H,31,35)/t22-/m0/s1
InChIKeyInChI1.06ASIKISGLYLZZMX-QFIPXVFZSA-N
SMILES_CANONICALCACTVS3.385Nc1n(ncc1C(=O)N2CCC[C@@]3(C2)OC(=O)Nc4ccc(Cl)c(F)c34)c5ccccc5OC(F)(F)F
SMILESCACTVS3.385Nc1n(ncc1C(=O)N2CCC[C]3(C2)OC(=O)Nc4ccc(Cl)c(F)c34)c5ccccc5OC(F)(F)F
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1ccc(c(c1)n2c(c(cn2)C(=O)N3CCC[C@]4(C3)c5c(ccc(c5F)Cl)NC(=O)O4)N)OC(F)(F)F
SMILESOpenEye OEToolkits3.1.0.0c1ccc(c(c1)n2c(c(cn2)C(=O)N3CCCC4(C3)c5c(ccc(c5F)Cl)NC(=O)O4)N)OC(F)(F)F

250835

PDB entries from 2026-03-18

PDB statisticsPDBj update infoContact PDBjnumon