Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9F1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H26ClF2N5O4/c1-13-5-4-6-19(33-26(37)22-17(29)9-14(2)10-18(22)30)25-34-23(24(28)35-25)16-8-7-15(31-27(38)39-3)12-20(16)32-21(36)11-13/h4-5,7-10,12-13,19H,6,11H2,1-3H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)/b5-4+/t13-,19-/m0/s1
2 InChIKey InChI 1.03 UUVQJAVRCULCGQ-WTAWDTCZSA-N
3 SMILES ACDLabs 12.01 n2c3c1ccc(NC(OC)=O)cc1NC(CC(C)C=CCC(c2nc3Cl)NC(c4c(F)cc(cc4F)C)=O)=O
4 SMILES CACTVS 3.385 COC(=O)Nc1ccc2c(NC(=O)C[CH](C)C=CC[CH](NC(=O)c3c(F)cc(C)cc3F)c4[nH]c(Cl)c2n4)c1
5 SMILES OpenEye OEToolkits 2.0.6 Cc1cc(c(c(c1)F)C(=O)NC2CC=CC(CC(=O)Nc3cc(ccc3-c4c([nH]c2n4)Cl)NC(=O)OC)C)F
6 Canonical SMILES CACTVS 3.385 COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)c3c(F)cc(C)cc3F)c4[nH]c(Cl)c2n4)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(c(c(c1)F)C(=O)N[C@H]2C/C=C/[C@@H](CC(=O)Nc3cc(ccc3-c4c([nH]c2n4)Cl)NC(=O)OC)C)F