Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : IP1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1
2 InChIKey InChI 1.03 MIFYHUACUWQUKT-GTQWGBSQSA-N
3 SMILES ACDLabs 10.04 O=C(O)C1N2C(=O)C(NC(=O)CCCC(C(=O)O)N)C2SC1(C)C
4 SMILES CACTVS 3.341 CC1(C)S[CH]2[CH](NC(=O)CCC[CH](N)C(O)=O)C(=O)N2[CH]1C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC1(C(N2C(S1)C(C2=O)NC(=O)CCCC(C(=O)O)N)C(=O)O)C
6 Canonical SMILES CACTVS 3.341 CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(O)=O)C(=O)N2[C@H]1C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@@H](C(=O)O)N)C(=O)O)C