Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : UBA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H15N3O6S/c1-7-4-16(6-9(15)12(19)20)14(23)17(11(7)18)5-8-2-3-24-10(8)13(21)22/h2-4,9H,5-6,15H2,1H3,(H,19,20)(H,21,22)/t9-/m0/s1
2 InChIKey InChI 1.03 ZTAZUCRXCRXNSU-VIFPVBQESA-N
3 SMILES ACDLabs 10.04 O=C(O)C(N)CN1C(=O)N(C(=O)C(=C1)C)Cc2c(scc2)C(=O)O
4 SMILES CACTVS 3.341 CC1=CN(C[CH](N)C(O)=O)C(=O)N(Cc2ccsc2C(O)=O)C1=O
5 SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)N(C1=O)Cc2ccsc2C(=O)O)CC(C(=O)O)N
6 Canonical SMILES CACTVS 3.341 CC1=CN(C[C@H](N)C(O)=O)C(=O)N(Cc2ccsc2C(O)=O)C1=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=CN(C(=O)N(C1=O)Cc2ccsc2C(=O)O)C[C@@H](C(=O)O)N