Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 063    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C53H69FN8O13S/c1-50(2,3)73-47(67)59-39(12-11-20-56-45(61-48(68)74-51(4,5)6)62-49(69)75-52(7,8)9)43(64)55-22-24-70-25-26-71-40-28-34-19-21-58-53(10,31-42(63)60-46-57-23-27-76-46)37(34)30-41(40)72-35-17-18-36(38(54)29-35)32-13-15-33(16-14-32)44(65)66/h13-18,23,27-30,39,58H,11-12,19-22,24-26,31H2,1-10H3,(H,55,64)(H,59,67)(H,65,66)(H,57,60,63)(H2,56,61,62,68,69)/t39-,53+/m0/s1
2 InChIKey InChI 1.03 BOAJXEFAPWTSFX-FXASYPJLSA-N
3 SMILES ACDLabs 12.01 N1CCc5c(C1(CC(Nc2nccs2)=O)C)cc(Oc4ccc(c3ccc(C(=O)O)cc3)c(F)c4)c(OCCOCCNC(=O)C(NC(OC(C)(C)C)=O)CCCN/C(=N/C(OC(C)(C)C)=O)NC(OC(C)(C)C)=O)c5
4 SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[CH](CCCNC(NC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C)C(=O)NCCOCCOc1cc2CCN[C](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(c(F)c4)c5ccc(cc5)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.7 CC1(c2cc(c(cc2CCN1)OCCOCCNC(=O)C(CCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)Oc3ccc(c(c3)F)c4ccc(cc4)C(=O)O)CC(=O)Nc5nccs5
6 Canonical SMILES CACTVS 3.385 CC(C)(C)OC(=O)N[C@@H](CCCNC(NC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C)C(=O)NCCOCCOc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(c(F)c4)c5ccc(cc5)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@]1(c2cc(c(cc2CCN1)OCCOCCNC(=O)[C@H](CCCNC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)Oc3ccc(c(c3)F)c4ccc(cc4)C(=O)O)CC(=O)Nc5nccs5