Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4GR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C29H24Cl2N8O3/c1-42-29(41)33-22-11-7-19(8-12-22)26-27(31)36-28(35-26)23(15-18-5-3-2-4-6-18)34-25(40)14-9-20-16-21(30)10-13-24(20)39-17-32-37-38-39/h2-14,16-17,23H,15H2,1H3,(H,33,41)(H,34,40)(H,35,36)/b14-9+/t23-/m0/s1
2 InChIKey InChI 1.03 GLCBWRQIUCCILC-PZVJUEDKSA-N
3 SMILES ACDLabs 12.01 C(=O)(\C=C\c1c(ccc(c1)Cl)n2cnnn2)NC(c3nc(c(Cl)n3)c4ccc(cc4)NC(OC)=O)Cc5ccccc5
4 SMILES CACTVS 3.385 COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[CH](Cc3ccccc3)NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5
5 SMILES OpenEye OEToolkits 1.9.2 COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)C(Cc3ccccc3)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl)Cl
6 Canonical SMILES CACTVS 3.385 COC(=O)Nc1ccc(cc1)c2[nH]c(nc2Cl)[C@H](Cc3ccccc3)NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5
7 Canonical SMILES OpenEye OEToolkits 1.9.2 COC(=O)Nc1ccc(cc1)c2c(nc([nH]2)[C@H](Cc3ccccc3)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl)Cl