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

7ZT

Summary
Name:2-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
Formula:C27 H29 I N6 O
Formal charge:0
Formula weight:580.463 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(3S)-3-{5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)-1H-imidazol-1-yl}pyrrolidin-1-yl]ethan-1-amine
OpenEye OEToolkits2.0.72-[(3~{S})-3-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-iodophenyl)imidazol-1-yl]pyrrolidin-1-yl]ethanamine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01NCCN1CCC(C1)n1cnc(c2ccc(I)cc2)c1c1ccnc(Oc2cc(C)cc(C)c2)n1
InChIInChI1.03InChI=1S/C27H29IN6O/c1-18-13-19(2)15-23(14-18)35-27-30-10-7-24(32-27)26-25(20-3-5-21(28)6-4-20)31-17-34(26)22-8-11-33(16-22)12-9-29/h3-7,10,13-15,17,22H,8-9,11-12,16,29H2,1-2H3/t22-/m0/s1
InChIKeyInChI1.03FUMVZWZADKRAGU-QFIPXVFZSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(C)cc(Oc2nccc(n2)c3n(cnc3c4ccc(I)cc4)[C@H]5CCN(CCN)C5)c1
SMILESCACTVS3.385Cc1cc(C)cc(Oc2nccc(n2)c3n(cnc3c4ccc(I)cc4)[CH]5CCN(CCN)C5)c1
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cc(cc(c1)Oc2nccc(n2)c3c(ncn3[C@H]4CCN(C4)CCN)c5ccc(cc5)I)C
SMILESOpenEye OEToolkits2.0.7Cc1cc(cc(c1)Oc2nccc(n2)c3c(ncn3C4CCN(C4)CCN)c5ccc(cc5)I)C

247536

PDB entries from 2026-01-14

PDB statisticsPDBj update infoContact PDBjnumon