Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : HE3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9-,14-/m0/s1
2 InChIKey InChI 1.03 UQFVHIGKDHNMJT-XPTSAGLGSA-N
3 SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OCCC=2SC3(Nc1nc(ncc1CN3C=2C)C)C(O)C
4 SMILES CACTVS 3.341 C[CH](O)[C]12Nc3nc(C)ncc3CN1C(=C(CCO[P](O)(=O)O[P](O)(O)=O)S2)C
5 SMILES OpenEye OEToolkits 1.5.0 Cc1ncc2c(n1)NC3(N(C2)C(=C(S3)CCOP(=O)(O)OP(=O)(O)O)C)C(C)O
6 Canonical SMILES CACTVS 3.341 C[C@H](O)[C@]12Nc3nc(C)ncc3CN1C(=C(CCO[P@@](O)(=O)O[P](O)(O)=O)S2)C
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ncc2c(n1)N[C@]3([N@@](C2)C(=C(S3)CCO[P@](=O)(O)OP(=O)(O)O)C)[C@H](C)O