Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 2ZS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C31H48N4O7S/c1-21(2)42-30(39)27(36)24(18-22-10-6-4-7-11-22)32-29(38)26(20-43-3)33-28(37)25(19-23-12-8-5-9-13-23)34-31(40)35-14-16-41-17-15-35/h5,8-9,12-13,21-22,24-27,36H,4,6-7,10-11,14-20H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)/t24-,25-,26-,27+/m0/s1
2 InChIKey InChI 1.03 UZQBKCWYZBHBOW-YIPNQBBMSA-N
3 SMILES ACDLabs 10.04 O=C(NC(C(=O)NC(C(=O)NC(C(O)C(=O)OC(C)C)CC1CCCCC1)CSC)Cc2ccccc2)N3CCOCC3
4 SMILES CACTVS 3.341 CSC[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[CH](CC3CCCCC3)[CH](O)C(=O)OC(C)C
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)OC(=O)C(C(CC1CCCCC1)NC(=O)C(CSC)NC(=O)C(Cc2ccccc2)NC(=O)N3CCOCC3)O
6 Canonical SMILES CACTVS 3.341 CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)C(=O)OC(C)C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)OC(=O)[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCOCC3)O