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

355

Summary
Name:trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl}methyl)cyclohexanecarboxamide
Formula:C33 H33 N5 O4
Formal charge:0
Formula weight:563.646 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01trans-N-benzyl-4-({1-[(6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl}methyl)cyclohexanecarboxamide
OpenEye OEToolkits1.7.64-[[1-[(6-methyl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-2-yl)methyl]-2,4-bis(oxidanylidene)quinazolin-3-yl]methyl]-N-(phenylmethyl)cyclohexane-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NCc1ccccc1)C2CCC(CC2)CN4C(=O)c3c(cccc3)N(C4=O)CC=5N=C6C=CC=C(N6C(=O)C=5)C
InChIInChI1.03InChI=1S/C33H33N5O4/c1-22-8-7-13-29-35-26(18-30(39)38(22)29)21-36-28-12-6-5-11-27(28)32(41)37(33(36)42)20-24-14-16-25(17-15-24)31(40)34-19-23-9-3-2-4-10-23/h2-13,18,24-25H,14-17,19-21H2,1H3,(H,34,40)/t24-,25-
InChIKeyInChI1.03OYXCGADJIIHPMV-SOAUALDESA-N
SMILES_CANONICALCACTVS3.385CC1=CC=CC2=NC(=CC(=O)N12)CN3C(=O)N(C[C@@H]4CC[C@H](CC4)C(=O)NCc5ccccc5)C(=O)c6ccccc36
SMILESCACTVS3.385CC1=CC=CC2=NC(=CC(=O)N12)CN3C(=O)N(C[CH]4CC[CH](CC4)C(=O)NCc5ccccc5)C(=O)c6ccccc36
SMILES_CANONICALOpenEye OEToolkits1.7.6CC1=CC=CC2=NC(=CC(=O)N12)CN3c4ccccc4C(=O)N(C3=O)CC5CCC(CC5)C(=O)NCc6ccccc6
SMILESOpenEye OEToolkits1.7.6CC1=CC=CC2=NC(=CC(=O)N12)CN3c4ccccc4C(=O)N(C3=O)CC5CCC(CC5)C(=O)NCc6ccccc6

222624

PDB entries from 2024-07-17

PDB statisticsPDBj update infoContact PDBjnumon