Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : V84    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C25H28N6O3/c1-12-7-15(8-16-11-30(25(34)20(12)16)13(2)14-3-4-14)19-5-6-31-23(28-19)21(22(26)29-31)24(33)27-17-9-18(32)10-17/h5-8,13-14,17-18,32H,3-4,9-11H2,1-2H3,(H2,26,29)(H,27,33)/t13-,17-,18-/m0/s1
2 InChIKey InChI 1.03 DKTOKFSQYVFDRK-KKXDTOCCSA-N
3 SMILES ACDLabs 12.01 CC(N1Cc5c(C1=O)c(cc(c4nc3n(nc(c3C(=O)NC2CC(O)C2)N)cc4)c5)C)C6CC6
4 SMILES CACTVS 3.385 C[CH](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4ccn5nc(N)c(C(=O)N[CH]6C[CH](O)C6)c5n4
5 SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc2c1C(=O)N(C2)C(C)C3CC3)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC(C6)O
6 Canonical SMILES CACTVS 3.385 C[C@@H](C1CC1)N2Cc3cc(cc(C)c3C2=O)c4ccn5nc(N)c(C(=O)N[C@@H]6C[C@@H](O)C6)c5n4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(cc2c1C(=O)N(C2)[C@@H](C)C3CC3)c4ccn5c(n4)c(c(n5)N)C(=O)NC6CC(C6)O