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

PZF

Summary
Name:(3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE
Formula:C20 H18 F3 N5 O
Formal charge:0
Formula weight:401.385 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
OpenEye OEToolkits1.5.0(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Fc1cc(c(F)cc1F)C4CN(c3ncnc(c2ccc(OC)nc2)c3)CC4N
SMILES_CANONICALCACTVS3.341COc1ccc(cn1)c2cc(ncn2)N3C[C@H](N)[C@H](C3)c4cc(F)c(F)cc4F
SMILESCACTVS3.341COc1ccc(cn1)c2cc(ncn2)N3C[CH](N)[CH](C3)c4cc(F)c(F)cc4F
SMILES_CANONICALOpenEye OEToolkits1.5.0COc1ccc(cn1)c2cc(ncn2)N3C[C@@H]([C@H](C3)N)c4cc(c(cc4F)F)F
SMILESOpenEye OEToolkits1.5.0COc1ccc(cn1)c2cc(ncn2)N3CC(C(C3)N)c4cc(c(cc4F)F)F
InChIInChI1.03InChI=1S/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/t13-,17+/m1/s1
InChIKeyInChI1.03IFKWHPAWYJARQJ-DYVFJYSZSA-N

222926

数据于2024-07-24公开中

PDB statisticsPDBj update infoContact PDBjnumon