Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 2CW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H19N3O4/c1-15(26)22(2,21(28)25-29)24-20(27)18-11-7-16(8-12-18)5-3-4-6-17-9-13-19(23)14-10-17/h7-15,26H,23H2,1-2H3,(H,24,27)/t15-,22+/m1/s1
2 InChIKey InChI 1.03 TVYJPPDJMQUKRB-QRQCRPRQSA-N
3 SMILES ACDLabs 12.01 O=NC(=O)C(NC(=O)c2ccc(C#CC#Cc1ccc(N)cc1)cc2)(C)C(O)C
4 SMILES CACTVS 3.385 C[CH](O)[C](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O
5 SMILES OpenEye OEToolkits 1.7.6 CC(C(C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O
6 Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@](C)(NC(=O)c1ccc(cc1)C#CC#Cc2ccc(N)cc2)C(=O)N=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]([C@@](C)(C(=O)N=O)NC(=O)c1ccc(cc1)C#CC#Cc2ccc(cc2)N)O