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

LTZ

Summary
Name:(5R,6S)-2-[((2S,5R)-2-{[(3R)-4-acetyl-3-methylpiperazin-1-yl]carbonyl}-5-ethylpyrrolidin-1-yl)carbonyl]-5,6-bis(4-chlorophenyl)-3-isopropyl-6-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole
Formula:C36 H43 Cl2 N5 O3 S
Formal charge:0
Formula weight:696.729 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-[(2R)-4-{[(2S,5R)-1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-5-ethylpyrrolidin-2-yl]carbonyl}-2-methylpiperazin-1-yl]ethanone
OpenEye OEToolkits1.7.61-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]carbonyl]-5-ethyl-pyrrolidin-2-yl]carbonyl-2-methyl-piperazin-1-yl]ethanone

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N6C(C)CN(C(=O)C5N(C(=O)C=3SC4=NC(c1ccc(Cl)cc1)(C(c2ccc(Cl)cc2)N4C=3C(C)C)C)C(CC)CC5)CC6)C
InChIInChI1.03InChI=1S/C36H43Cl2N5O3S/c1-7-28-16-17-29(33(45)40-18-19-41(23(5)44)22(4)20-40)42(28)34(46)31-30(21(2)3)43-32(24-8-12-26(37)13-9-24)36(6,39-35(43)47-31)25-10-14-27(38)15-11-25/h8-15,21-22,28-29,32H,7,16-20H2,1-6H3/t22-,28-,29+,32-,36+/m1/s1
InChIKeyInChI1.03NYMONQQQYOURJF-GTVZXTIFSA-N
SMILES_CANONICALCACTVS3.370CC[C@@H]1CC[C@H](N1C(=O)C2=C(C(C)C)N3[C@H](c4ccc(Cl)cc4)[C@@](C)(N=C3S2)c5ccc(Cl)cc5)C(=O)N6CCN([C@H](C)C6)C(C)=O
SMILESCACTVS3.370CC[CH]1CC[CH](N1C(=O)C2=C(C(C)C)N3[CH](c4ccc(Cl)cc4)[C](C)(N=C3S2)c5ccc(Cl)cc5)C(=O)N6CCN([CH](C)C6)C(C)=O
SMILES_CANONICALOpenEye OEToolkits1.7.6CC[C@@H]1CC[C@H](N1C(=O)C2=C(N3[C@@H]([C@](N=C3S2)(C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)C(C)C)C(=O)N6CCN([C@@H](C6)C)C(=O)C
SMILESOpenEye OEToolkits1.7.6CCC1CCC(N1C(=O)C2=C(N3C(C(N=C3S2)(C)c4ccc(cc4)Cl)c5ccc(cc5)Cl)C(C)C)C(=O)N6CCN(C(C6)C)C(=O)C

224931

PDB entries from 2024-09-11

PDB statisticsPDBj update infoContact PDBjnumon