Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1C5    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H39N4O10P/c1-16(31)28-22(15-18-7-10-19(11-8-18)40-41(37,38)39)26(36)30-21(13-14-23(32)33)25(35)29-20(24(27)34)12-9-17-5-3-2-4-6-17/h7-8,10-11,17,20-22H,2-6,9,12-15H2,1H3,(H2,27,34)(H,28,31)(H,29,35)(H,30,36)(H,32,33)(H2,37,38,39)/t20-,21+,22+/m1/s1
2 InChIKey InChI 1.03 MYZLOAXXVDGNMQ-FSSWDIPSSA-N
3 SMILES ACDLabs 10.04 O=P(O)(O)Oc1ccc(cc1)CC(NC(=O)C)C(=O)NC(C(=O)NC(C(=O)N)CCC2CCCCC2)CCC(=O)O
4 SMILES CACTVS 3.341 CC(=O)N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH](CCC(O)=O)C(=O)N[CH](CCC2CCCCC2)C(N)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(=O)NC(Cc1ccc(cc1)OP(=O)(O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CCC2CCCCC2)C(=O)N
6 Canonical SMILES CACTVS 3.341 CC(=O)N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H](CCC2CCCCC2)C(N)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(=O)N[C@@H](Cc1ccc(cc1)OP(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCC2CCCCC2)C(=O)N