Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 61E    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H24ClN3O4/c1-29(2)9-6-10-34-21-13-18-16(12-20(21)31)22-19(30(18)3)11-15(14-7-4-5-8-17(14)27)23-24(22)26(33)28-25(23)32/h4-5,7-8,11-13,31H,6,9-10H2,1-3H3,(H,28,32,33)
2 InChIKey InChI 1.03 ZWRDUCSPTGMSHB-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 Clc1ccccc1c4c5c(c3c2cc(O)c(OCCCN(C)C)cc2n(c3c4)C)C(=O)NC5=O
4 SMILES CACTVS 3.341 CN(C)CCCOc1cc2n(C)c3cc(c4ccccc4Cl)c5C(=O)NC(=O)c5c3c2cc1O
5 SMILES OpenEye OEToolkits 1.5.0 Cn1c2cc(c3c(c2c4c1cc(c(c4)O)OCCCN(C)C)C(=O)NC3=O)c5ccccc5Cl
6 Canonical SMILES CACTVS 3.341 CN(C)CCCOc1cc2n(C)c3cc(c4ccccc4Cl)c5C(=O)NC(=O)c5c3c2cc1O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1c2cc(c3c(c2c4c1cc(c(c4)O)OCCCN(C)C)C(=O)NC3=O)c5ccccc5Cl