Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 288    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H24ClN3O3/c19-13-5-6-15-12(9-13)10-16(21-15)18(25)20-11-17(24)22(7-8-23)14-3-1-2-4-14/h5-6,9-10,14,17,21,23-24H,1-4,7-8,11H2,(H,20,25)/t17-/m1/s1
2 InChIKey InChI 1.03 VXABTOCIIZSEPD-QGZVFWFLSA-N
3 SMILES ACDLabs 10.04 Clc1cc2c(cc1)nc(c2)C(=O)NCC(O)N(C3CCCC3)CCO
4 SMILES CACTVS 3.341 OCCN([CH](O)CNC(=O)c1[nH]c2ccc(Cl)cc2c1)C3CCCC3
5 SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1Cl)cc([nH]2)C(=O)NCC(N(CCO)C3CCCC3)O
6 Canonical SMILES CACTVS 3.341 OCCN([C@H](O)CNC(=O)c1[nH]c2ccc(Cl)cc2c1)C3CCCC3
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc1Cl)cc([nH]2)C(=O)NCC(N(CCO)C3CCCC3)O