Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : U8B    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H29N5O9S2/c23-13(18(33)34)6-7-15(29)25-14(17(32)24-9-16(30)31)10-38-22(8-12-4-2-1-3-5-12)20(36)26-21(37,11-28)19(35)27-22/h1-5,13-14,28,37H,6-11,23H2,(H,24,32)(H,25,29)(H,26,36)(H,27,35)(H,30,31)(H,33,34)/t13-,14-,21+,22+/m0/s1
2 InChIKey InChI 1.03 BVLPJUGYSWKCGB-HCIHMXRSSA-N
3 SMILES CACTVS 3.385 N[CH](CCC(=O)N[CH](CS[C]1(Cc2ccccc2)NC(=O)[C](S)(CO)NC1=O)C(=O)NCC(O)=O)C(O)=O
4 SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC2(C(=O)NC(C(=O)N2)(CO)S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
5 Canonical SMILES CACTVS 3.385 N[C@@H](CCC(=O)N[C@@H](CS[C@@]1(Cc2ccccc2)NC(=O)[C@](S)(CO)NC1=O)C(=O)NCC(O)=O)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C[C@]2(C(=O)N[C@](C(=O)N2)(CO)S)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N