Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 2MX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C49H62N18O8/c1-66(26-30-24-56-42-38(58-30)40(50)62-48(52)64-42)32-14-10-28(11-15-32)44(70)60-34(46(72)73)18-20-36(68)54-22-8-6-4-3-5-7-9-23-55-37(69)21-19-35(47(74)75)61-45(71)29-12-16-33(17-13-29)67(2)27-31-25-57-43-39(59-31)41(51)63-49(53)65-43/h10-17,24-25,34-35H,3-9,18-23,26-27H2,1-2H3,(H,54,68)(H,55,69)(H,60,70)(H,61,71)(H,72,73)(H,74,75)(H4,50,52,56,62,64)(H4,51,53,57,63,65)/t34-,35-/m0/s1
2 InChIKey InChI 1.03 FRPAIDUZEKEEIT-PXLJZGITSA-N
3 SMILES ACDLabs 12.01 O=C(O)C(NC(=O)c3ccc(N(Cc1nc2c(nc1)nc(nc2N)N)C)cc3)CCC(=O)NCCCCCCCCCNC(=O)CCC(C(=O)O)NC(=O)c4ccc(cc4)N(C)Cc5nc6c(nc5)nc(nc6N)N
4 SMILES CACTVS 3.370 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(=O)NCCCCCCCCCNC(=O)CC[CH](NC(=O)c4ccc(cc4)N(C)Cc5cnc6nc(N)nc(N)c6n5)C(O)=O)C(O)=O
5 SMILES OpenEye OEToolkits 1.7.0 CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)NCCCCCCCCCNC(=O)CCC(C(=O)O)NC(=O)c4ccc(cc4)N(C)Cc5cnc6c(n5)c(nc(n6)N)N)C(=O)O
6 Canonical SMILES CACTVS 3.370 CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)NCCCCCCCCCNC(=O)CC[C@H](NC(=O)c4ccc(cc4)N(C)Cc5cnc6nc(N)nc(N)c6n5)C(O)=O)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.7.0 CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)NCCCCCCCCCNC(=O)CC[C@@H](C(=O)O)NC(=O)c4ccc(cc4)N(C)Cc5cnc6c(n5)c(nc(n6)N)N)C(=O)O