Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : N38    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H41N3O7S/c1-35-22-8-10-23(11-9-22)36-14-5-15-37(33,34)29-24(16-19-6-3-2-4-7-19)26(32)28-21(18-30)17-20-12-13-27-25(20)31/h8-11,19-21,24,29-30H,2-7,12-18H2,1H3,(H,27,31)(H,28,32)/t20-,21-,24-/m0/s1
2 InChIKey InChI 1.03 JSFDYEDTWWEPLF-HFMPRLQTSA-N
3 SMILES ACDLabs 12.01 COc3ccc(OCCCS(NC(CC1CCCCC1)C(NC(CO)CC2CCNC2=O)=O)(=O)=O)cc3
4 SMILES CACTVS 3.385 COc1ccc(OCCC[S](=O)(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CO)C[CH]3CCNC3=O)cc1
5 SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)OCCCS(=O)(=O)NC(CC2CCCCC2)C(=O)NC(CC3CCNC3=O)CO
6 Canonical SMILES CACTVS 3.385 COc1ccc(OCCC[S](=O)(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O)cc1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc(cc1)OCCCS(=O)(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO