Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4GQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C29H38Cl2N4O4/c30-23-10-9-20(17-24(23)31)11-13-32-14-12-28(38)35(21-5-2-1-3-6-21)16-15-33-18-26(36)22-7-4-8-25-29(22)39-19-27(37)34-25/h4,7-10,17,21,26,32-33,36H,1-3,5-6,11-16,18-19H2,(H,34,37)/t26-/m0/s1
2 InChIKey InChI 1.03 WVRBXBROEPXZHF-SANMLTNESA-N
3 SMILES ACDLabs 12.01 c1c4c(c(cc1)C(CNCCN(C2CCCCC2)C(CCNCCc3cc(c(cc3)Cl)Cl)=O)O)OCC(=O)N4
4 SMILES CACTVS 3.385 O[CH](CNCCN(C1CCCCC1)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c3cccc4NC(=O)COc34
5 SMILES OpenEye OEToolkits 1.9.2 c1cc(c2c(c1)NC(=O)CO2)C(CNCCN(C3CCCCC3)C(=O)CCNCCc4ccc(c(c4)Cl)Cl)O
6 Canonical SMILES CACTVS 3.385 O[C@@H](CNCCN(C1CCCCC1)C(=O)CCNCCc2ccc(Cl)c(Cl)c2)c3cccc4NC(=O)COc34
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(c2c(c1)NC(=O)CO2)[C@H](CNCCN(C3CCCCC3)C(=O)CCNCCc4ccc(c(c4)Cl)Cl)O