Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 9GY    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H23N3O4/c1-15-14-26(24(30)22-8-5-11-31-22)21-13-18(9-10-20(21)27(15)16(2)28)17-6-4-7-19(12-17)23(29)25-3/h4-13,15H,14H2,1-3H3,(H,25,29)/t15-/m0/s1
2 InChIKey InChI 1.03 BNLUHUAAWOCZIZ-HNNXBMFYSA-N
3 SMILES ACDLabs 12.01 CNC(=O)c1cccc(c1)c3cc2N(CC(N(c2cc3)C(=O)C)C)C(=O)c4ccco4
4 SMILES CACTVS 3.385 CNC(=O)c1cccc(c1)c2ccc3N([CH](C)CN(C(=O)c4occc4)c3c2)C(C)=O
5 SMILES OpenEye OEToolkits 2.0.6 CC1CN(c2cc(ccc2N1C(=O)C)c3cccc(c3)C(=O)NC)C(=O)c4ccco4
6 Canonical SMILES CACTVS 3.385 CNC(=O)c1cccc(c1)c2ccc3N([C@@H](C)CN(C(=O)c4occc4)c3c2)C(C)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@H]1CN(c2cc(ccc2N1C(=O)C)c3cccc(c3)C(=O)NC)C(=O)c4ccco4