Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1X3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C37H51N5O9S/c43-32-31-20-28(51-36(47)41-19-18-24-10-6-7-11-25(24)22-41)23-42(31)33(44)30(38-35(46)50-27-13-8-9-14-27)15-5-3-1-2-4-12-26-21-37(26,39-32)34(45)40-52(48,49)29-16-17-29/h6-7,10-11,26-31H,1-5,8-9,12-23H2,(H,38,46)(H,39,43)(H,40,45)/t26-,28-,30+,31+,37-/m1/s1
2 InChIKey InChI 1.03 VQZYSHWAKCNHJX-IVYVMHIUSA-N
3 SMILES ACDLabs 12.01 O=S(=O)(NC(=O)C23NC(=O)C6N(C(=O)C(NC(=O)OC1CCCC1)CCCCCCCC3C2)CC(OC(=O)N5Cc4c(cccc4)CC5)C6)C7CC7
4 SMILES CACTVS 3.385 O=C(N[CH]1CCCCCCC[CH]2C[C]2(NC(=O)[CH]3C[CH](CN3C1=O)OC(=O)N4CCc5ccccc5C4)C(=O)N[S](=O)(=O)C6CC6)OC7CCCC7
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CCN(C2)C(=O)OC3CC4C(=O)NC5(CC5CCCCCCCC(C(=O)N4C3)NC(=O)OC6CCCC6)C(=O)NS(=O)(=O)C7CC7
6 Canonical SMILES CACTVS 3.385 O=C(N[C@H]1CCCCCCC[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC(=O)N4CCc5ccccc5C4)C(=O)N[S](=O)(=O)C6CC6)OC7CCCC7
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)CCN(C2)C(=O)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5CCCCCCC[C@@H](C(=O)N4C3)NC(=O)OC6CCCC6)C(=O)NS(=O)(=O)C7CC7