Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : SHN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h13-16,23-24,44-45H,3-12,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,29-14-,31-15-,32-16-/t23?,24?,41-,42-/m0/s1
2 InChIKey InChI 1.03 KWIZRXMMFRBUML-OWSSXZAMSA-N
3 SMILES ACDLabs 12.01 C4(C)(c5cc1nc(c(c1CC(O)=O)CCC(O)=O)cc2C(=C(c(n2)cc3nc(C(C)(C3CCC(=O)O)CC(O)=O)cc(C4CCC(O)=O)n5)CC(O)=O)CCC(=O)O)CC(O)=O
4 SMILES CACTVS 3.385 C[C]1(CC(O)=O)[CH](CCC(O)=O)c2[nH]c1cc3nc(cc4[nH]c(cc5nc(c2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C](C)(CC(O)=O)[CH]3CCC(O)=O
5 SMILES OpenEye OEToolkits 2.0.7 CC1(c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc([nH]2)C1CCC(=O)O)C(=C5CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)C(C3CCC(=O)O)(C)CC(=O)O)CC(=O)O
6 Canonical SMILES CACTVS 3.385 C[C@]1(CC(O)=O)[C@H](CCC(O)=O)c2[nH]c1cc3nc(cc4[nH]c(cc5nc(c2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC1(/c/2c/c3n/c(c\c4c(c(c([nH]4)cc5nc(/cc(\[nH]2)/C1CCC(=O)O)C(=C5CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)/C(C3CCC(=O)O)(C)CC(=O)O)CC(=O)O