Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : HAL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1
2 InChIKey InChI 1.03 DKQZZKSBRCTCQU-QFIPXVFZSA-N
3 SMILES ACDLabs 10.04 O=C(O)CCCC(=O)NC(P(=O)(O)OCC(=O)NCCc1ccccc1)Cc2ccccc2
4 SMILES CACTVS 3.341 OC(=O)CCCC(=O)N[CH](Cc1ccccc1)[P](O)(=O)OCC(=O)NCCc2ccccc2
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCNC(=O)COP(=O)(C(Cc2ccccc2)NC(=O)CCCC(=O)O)O
6 Canonical SMILES CACTVS 3.341 OC(=O)CCCC(=O)N[C@H](Cc1ccccc1)[P@](O)(=O)OCC(=O)NCCc2ccccc2
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc(cc1)CCNC(=O)CO[P@@](=O)([C@@H](Cc2ccccc2)NC(=O)CCCC(=O)O)O