Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0V3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H30N8O/c1-28-26-31-21-13-20-22(32-25(27)34-24(20)35)19(23(21)33-26)10-12-30-15-18-8-5-16(6-9-18)4-7-17-3-2-11-29-14-17/h2-3,11,13-14,16,18,30H,5-6,8-10,12,15H2,1H3,(H2,28,31,33)(H3,27,32,34,35)/t16-,18-
2 InChIKey InChI 1.03 UUKLQSWLBLNLAR-SAABIXHNSA-N
3 SMILES ACDLabs 12.01 O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCC5CCC(C#Cc4cccnc4)CC5)NC
4 SMILES CACTVS 3.370 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[CH]4CC[CH](CC4)C#Cc5cccnc5)c2n1)N
5 SMILES OpenEye OEToolkits 1.7.6 CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5cccnc5)N=C(NC3=O)N
6 Canonical SMILES CACTVS 3.370 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[C@@H]4CC[C@H](CC4)C#Cc5cccnc5)c2n1)N
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CNc1[nH]c2cc3c(c(c2n1)CCNCC4CCC(CC4)C#Cc5cccnc5)N=C(NC3=O)N