Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 28W    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H28ClN5O5/c1-13(2)10-18(22(31)29-34)28-20(23(32)26-12-14-6-4-3-5-7-14)19-16-9-8-15(25)11-17(16)27-21(19)24(33)30-35/h3-9,11,13,18,20,27-28,34-35H,10,12H2,1-2H3,(H,26,32)(H,29,31)(H,30,33)/t18-,20+/m0/s1
2 InChIKey InChI 1.03 VRQFWSWBTGHUMK-AZUAARDMSA-N
3 SMILES ACDLabs 12.01 O=C(NO)C(NC(c2c1ccc(Cl)cc1nc2C(=O)NO)C(=O)NCc3ccccc3)CC(C)C
4 SMILES CACTVS 3.385 CC(C)C[CH](N[CH](C(=O)NCc1ccccc1)c2c([nH]c3cc(Cl)ccc23)C(=O)NO)C(=O)NO
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)CC(C(=O)NO)NC(c1c2ccc(cc2[nH]c1C(=O)NO)Cl)C(=O)NCc3ccccc3
6 Canonical SMILES CACTVS 3.385 CC(C)C[C@H](N[C@@H](C(=O)NCc1ccccc1)c2c([nH]c3cc(Cl)ccc23)C(=O)NO)C(=O)NO
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)C[C@@H](C(=O)NO)NC(c1c2ccc(cc2[nH]c1C(=O)NO)Cl)C(=O)NCc3ccccc3