Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BW4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C29H37ClN6O5/c1-17-25(24-18(2)34-41-19(24)3)32-26(22-12-21(6-7-23(22)30)40-14-20(37)13-31-4)33-27(17)36-15-29(16-36)8-10-35(11-9-29)28(38)39-5/h6-7,12,20,31,37H,8-11,13-16H2,1-5H3/t20-/m1/s1
2 InChIKey InChI 1.03 OWCOTUVKROVONT-HXUWFJFHSA-N
3 SMILES ACDLabs 12.01 c1(nc(c(c(n1)c2c(C)onc2C)C)N4CC3(CCN(C(OC)=O)CC3)C4)c5c(ccc(c5)OCC(O)CNC)Cl
4 SMILES CACTVS 3.385 CNC[CH](O)COc1ccc(Cl)c(c1)c2nc(N3CC4(CCN(CC4)C(=O)OC)C3)c(C)c(n2)c5c(C)onc5C
5 SMILES OpenEye OEToolkits 2.0.6 Cc1c(nc(nc1N2CC3(C2)CCN(CC3)C(=O)OC)c4cc(ccc4Cl)OCC(CNC)O)c5c(noc5C)C
6 Canonical SMILES CACTVS 3.385 CNC[C@@H](O)COc1ccc(Cl)c(c1)c2nc(N3CC4(CCN(CC4)C(=O)OC)C3)c(C)c(n2)c5c(C)onc5C
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(nc(nc1N2CC3(C2)CCN(CC3)C(=O)OC)c4cc(ccc4Cl)OC[C@@H](CNC)O)c5c(noc5C)C