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62A

Summary
Name:2-(5-AMINO-6-OXO-2-M-TOLYL-6H-PYRIMIDIN-1-YL)-N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYL]-ACETAMIDE
Formula:C22 H26 N8 O3 S
Formal charge:0
Formula weight:482.559 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.042-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]acetamide
OpenEye OEToolkits1.5.02-[5-amino-2-(3-methylphenyl)-6-oxo-pyrimidin-1-yl]-N-[(2S)-5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(c1nccs1)C(NC(=O)CN2C(=NC=C(N)C2=O)c3cccc(c3)C)CCCNC(=[N@H])N
SMILES_CANONICALCACTVS3.341Cc1cccc(c1)C2=NC=C(N)C(=O)N2CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c3sccn3
SMILESCACTVS3.341Cc1cccc(c1)C2=NC=C(N)C(=O)N2CC(=O)N[CH](CCCNC(N)=N)C(=O)c3sccn3
SMILES_CANONICALOpenEye OEToolkits1.5.0[H]/N=C(/N)\NCCC[C@@H](C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)N)c3cccc(c3)C
SMILESOpenEye OEToolkits1.5.0[H]N=C(N)NCCCC(C(=O)c1nccs1)NC(=O)CN2C(=NC=C(C2=O)N)c3cccc(c3)C
InChIInChI1.03InChI=1S/C22H26N8O3S/c1-13-4-2-5-14(10-13)19-28-11-15(23)21(33)30(19)12-17(31)29-16(6-3-7-27-22(24)25)18(32)20-26-8-9-34-20/h2,4-5,8-11,16H,3,6-7,12,23H2,1H3,(H,29,31)(H4,24,25,27)/t16-/m0/s1
InChIKeyInChI1.03WNJLVFWJWNGWKN-INIZCTEOSA-N

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PDB entries from 2024-07-24

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