Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1RH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C32H33N5O4/c1-20(34-2)30(38)35-26-19-37(31(39)22-12-15-23(33)16-13-22)28-11-7-6-10-27(28)36(32(26)40)18-25-24-9-5-4-8-21(24)14-17-29(25)41-3/h4-17,20,26,34H,18-19,33H2,1-3H3,(H,35,38)/t20-,26-/m0/s1
2 InChIKey InChI 1.03 BXNIMYHZUMCTGM-FNZWTVRRSA-N
3 SMILES ACDLabs 12.01 O=C(N2c1c(cccc1)N(C(=O)C(NC(=O)C(NC)C)C2)Cc4c3ccccc3ccc4OC)c5ccc(N)cc5
4 SMILES CACTVS 3.370 CN[CH](C)C(=O)N[CH]1CN(C(=O)c2ccc(N)cc2)c3ccccc3N(Cc4c(OC)ccc5ccccc45)C1=O
5 SMILES OpenEye OEToolkits 1.7.6 CC(C(=O)NC1CN(c2ccccc2N(C1=O)Cc3c4ccccc4ccc3OC)C(=O)c5ccc(cc5)N)NC
6 Canonical SMILES CACTVS 3.370 CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c3ccccc3N(Cc4c(OC)ccc5ccccc45)C1=O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H](C(=O)N[C@H]1CN(c2ccccc2N(C1=O)Cc3c4ccccc4ccc3OC)C(=O)c5ccc(cc5)N)NC