Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H8M    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H23ClN2O2/c1-12-4-6-16-15(10-12)14-8-9-23-17(20(14)24-16)11-13-5-7-18(25-2)21(26-3)19(13)22/h4-7,10,17,23-24H,8-9,11H2,1-3H3/t17-/m0/s1
2 InChIKey InChI 1.03 NJLHHCITDFZZSE-KRWDZBQOSA-N
3 SMILES ACDLabs 12.01 COc4ccc(CC1c2c(CCN1)c3cc(C)ccc3n2)c(c4OC)Cl
4 SMILES CACTVS 3.385 COc1ccc(C[CH]2NCCc3c2[nH]c4ccc(C)cc34)c(Cl)c1OC
5 SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)c3c([nH]2)C(NCC3)Cc4ccc(c(c4Cl)OC)OC
6 Canonical SMILES CACTVS 3.385 COc1ccc(C[C@@H]2NCCc3c2[nH]c4ccc(C)cc34)c(Cl)c1OC
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)c3c([nH]2)[C@@H](NCC3)Cc4ccc(c(c4Cl)OC)OC