Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : H7B    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H31ClN6O2/c1-17-30-31-27-23(16-25(35)33-13-11-20(12-14-33)32(2)3)29-26(18-5-7-19(28)8-6-18)22-15-21(36-4)9-10-24(22)34(17)27/h5-10,15,20,23H,11-14,16H2,1-4H3/t23-/m0/s1
2 InChIKey InChI 1.03 TWEGKGBKRSDRFW-QHCPKHFHSA-N
3 SMILES CACTVS 3.385 COc1ccc2n3c(C)nnc3[CH](CC(=O)N4CCC(CC4)N(C)C)N=C(c5ccc(Cl)cc5)c2c1
4 SMILES OpenEye OEToolkits 2.0.6 Cc1nnc2n1-c3ccc(cc3C(=NC2CC(=O)N4CCC(CC4)N(C)C)c5ccc(cc5)Cl)OC
5 Canonical SMILES CACTVS 3.385 COc1ccc2n3c(C)nnc3[C@H](CC(=O)N4CCC(CC4)N(C)C)N=C(c5ccc(Cl)cc5)c2c1
6 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2CC(=O)N4CCC(CC4)N(C)C)c5ccc(cc5)Cl)OC