Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : XFA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H31Cl2N5O3/c1-31-13-14-32-27(36)18-34(19-28(37)33(2)35-16-20-5-3-4-6-21(20)17-35)25-15-23(30)9-12-26(25)38-24-10-7-22(29)8-11-24/h3-12,15,31H,13-14,16-19H2,1-2H3,(H,32,36)
2 InChIKey InChI 1.03 AOQCCSFIEWPXMC-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c1cc(Cl)cc(c1Oc2ccc(cc2)Cl)N(CC(=O)NCCNC)CC(N(N3Cc4c(C3)cccc4)C)=O
4 SMILES CACTVS 3.385 CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4
5 SMILES OpenEye OEToolkits 1.9.2 CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3Oc4ccc(cc4)Cl)Cl
6 Canonical SMILES CACTVS 3.385 CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(Cl)ccc3Oc4ccc(Cl)cc4
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CNCCNC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c3cc(ccc3Oc4ccc(cc4)Cl)Cl