Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : E3P    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H26N2O4/c27-26(32)23(15-17-25(30)31)28-24(29)16-8-18-6-9-20(10-7-18)22-13-11-21(12-14-22)19-4-2-1-3-5-19/h1-7,9-14,23H,8,15-17H2,(H2,27,32)(H,28,29)(H,30,31)/t23-/m0/s1
2 InChIKey InChI 1.03 KNOYHJOPRUTPSQ-QHCPKHFHSA-N
3 SMILES ACDLabs 12.01 O=C(O)CCC(C(=O)N)NC(=O)CCc1ccc(cc1)c3ccc(c2ccccc2)cc3
4 SMILES CACTVS 3.370 NC(=O)[CH](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccc(cc2)c3ccccc3
5 SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)CCC(=O)NC(CCC(=O)O)C(=O)N
6 Canonical SMILES CACTVS 3.370 NC(=O)[C@H](CCC(O)=O)NC(=O)CCc1ccc(cc1)c2ccc(cc2)c3ccccc3
7 Canonical SMILES OpenEye OEToolkits 1.7.2 c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)CCC(=O)N[C@@H](CCC(=O)O)C(=O)N