Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : UOJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C31H39N5O5/c1-18-23-13-12-21-11-10-20(17-25(21)34-23)14-15-31(3,4)30(40)41-26(22-7-5-8-22)28(38)33-19(2)29(39)36-16-6-9-24(35-36)27(37)32-18/h10-15,17-19,22,24,26,35H,5-9,16H2,1-4H3,(H,32,37)(H,33,38)/b15-14+/t18-,19+,24+,26+/m1/s1
2 InChIKey InChI 1.03 KKULOCXHXDLVMI-GUQAJDTPSA-N
3 SMILES ACDLabs 12.01 C5(C1C(NC(C(N4CCCC(C(NC(c3ccc2c(cc(C=CC(C(=O)O1)(C)C)cc2)n3)C)=O)N4)=O)C)=O)CCC5
4 SMILES CACTVS 3.385 C[CH]1NC(=O)[CH](OC(=O)C(C)(C)C=Cc2ccc3ccc(nc3c2)[CH](C)NC(=O)[CH]4CCC[N](N4)C1=O)C5CCC5
5 SMILES OpenEye OEToolkits 2.0.7 CC1c2ccc3ccc(cc3n2)C=CC(C(=O)OC(C(=O)NC(C(=O)N4CCCC(N4)C(=O)N1)C)C5CCC5)(C)C
6 Canonical SMILES CACTVS 3.385 C[C@@H]1NC(=O)[C@@H](OC(=O)C(C)(C)\C=C\c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]4CCC[N@](N4)C1=O)C5CCC5
7 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1c2ccc3ccc(cc3n2)/C=C/C(C(=O)O[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4)C(=O)N1)C)C5CCC5)(C)C