Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : UCB    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C29H36Cl2N2O2/c1-2-33(19-20-7-5-3-4-6-8-20)15-13-23(14-16-33)32-29(34)28-24-17-21(30)9-11-26(24)35-27-12-10-22(31)18-25(27)28/h9-12,17-18,20,23,28H,2-8,13-16,19H2,1H3/p+1/t23-,33-
2 InChIKey InChI 1.03 ZTXGBIXSMSZDOC-ZOKJZWPRSA-O
3 SMILES ACDLabs 10.04 Clc5cc2c(Oc1ccc(Cl)cc1C2C(=O)NC4CC[N+](CC)(CC3CCCCCC3)CC4)cc5
4 SMILES CACTVS 3.341 CC[N+]1(CC[CH](CC1)NC(=O)[CH]2c3cc(Cl)ccc3Oc4ccc(Cl)cc24)CC5CCCCCC5
5 SMILES OpenEye OEToolkits 1.5.0 CC[N+]1(CCC(CC1)NC(=O)C2c3cc(ccc3Oc4c2cc(cc4)Cl)Cl)CC5CCCCCC5
6 Canonical SMILES CACTVS 3.341 CC[N@@+]1(CC[C@@H](CC1)NC(=O)[C@H]2c3cc(Cl)ccc3Oc4ccc(Cl)cc24)CC5CCCCCC5
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC[N+]1(CCC(CC1)NC(=O)C2c3cc(ccc3Oc4c2cc(cc4)Cl)Cl)CC5CCCCCC5