Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0CA    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C31H35N5O3/c1-18(2)28-16-26-27(31(37)38)14-25(39-24-8-10-35(11-9-24)19(3)32)15-29(26)36(28)17-20-4-5-21-6-7-22(30(33)34)13-23(21)12-20/h4-7,12-16,18,24,32H,8-11,17H2,1-3H3,(H3,33,34)(H,37,38)
2 InChIKey InChI 1.03 WBDOXNXLJBVELO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)c2cc(OC1CCN(C(=[N@H])C)CC1)cc3c2cc(n3Cc5cc4cc(C(=[N@H])N)ccc4cc5)C(C)C
4 SMILES CACTVS 3.370 CC(C)c1cc2c(cc(OC3CCN(CC3)C(C)=N)cc2C(O)=O)n1Cc4ccc5ccc(cc5c4)C(N)=N
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)c1cc2c(cc(cc2n1Cc3ccc4ccc(cc4c3)C(=N)N)OC5CCN(CC5)C(=N)C)C(=O)O
6 Canonical SMILES CACTVS 3.370 CC(C)c1cc2c(cc(OC3CCN(CC3)C(C)=N)cc2C(O)=O)n1Cc4ccc5ccc(cc5c4)C(N)=N
7 Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\c1ccc2ccc(cc2c1)Cn3c4cc(cc(c4cc3C(C)C)C(=O)O)OC5CCN(CC5)C(=N)C)/N