Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 876    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26-/m0/s1
2 InChIKey InChI 1.03 WCMLXBUNHNAMNH-UIOOFZCWSA-N
3 SMILES ACDLabs 10.04 O=P(O)(O)c1ccc(cc1P(=O)(O)O)CC(NC(=O)C)C(=O)NC4C(=O)N(Cc3ccc(c2ccccc2)cc3)CCCC4
4 SMILES CACTVS 3.341 CC(=O)N[CH](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[CH]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC(Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)NC2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4
6 Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H](Cc1ccc(c(c1)[P](O)(O)=O)[P](O)(O)=O)C(=O)N[C@H]2CCCCN(Cc3ccc(cc3)c4ccccc4)C2=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H](Cc1ccc(c(c1)P(=O)(O)O)P(=O)(O)O)C(=O)N[C@H]2CCCCN(C2=O)Cc3ccc(cc3)c4ccccc4