Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NH7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C30H27ClN4O4/c1-34-19-32-18-26(34)30(37,23-7-9-24(31)10-8-23)27-17-21-15-22(29(36)33-35-11-13-38-14-12-35)16-25(28(21)39-27)20-5-3-2-4-6-20/h2-10,15-19,37H,11-14H2,1H3,(H,33,36)/t30-/m0/s1
2 InChIKey InChI 1.03 DEXSDZQNSUQUAY-PMERELPUSA-N
3 SMILES ACDLabs 10.04 O=C(NN1CCOCC1)c4cc2cc(oc2c(c3ccccc3)c4)C(O)(c5ccc(Cl)cc5)c6cncn6C
4 SMILES CACTVS 3.341 Cn1cncc1[C](O)(c2oc3c(cc(cc3c4ccccc4)C(=O)NN5CCOCC5)c2)c6ccc(Cl)cc6
5 SMILES OpenEye OEToolkits 1.5.0 Cn1cncc1C(c2ccc(cc2)Cl)(c3cc4cc(cc(c4o3)c5ccccc5)C(=O)NN6CCOCC6)O
6 Canonical SMILES CACTVS 3.341 Cn1cncc1[C@](O)(c2oc3c(cc(cc3c4ccccc4)C(=O)NN5CCOCC5)c2)c6ccc(Cl)cc6
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1cncc1[C@@](c2ccc(cc2)Cl)(c3cc4cc(cc(c4o3)c5ccccc5)C(=O)NN6CCOCC6)O