Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : TRP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
2 InChIKey InChI 1.03 QIVBCDIJIAJPQS-VIFPVBQESA-N
3 SMILES ACDLabs 10.04 O=C(O)C(N)Cc2c1ccccc1nc2
4 SMILES CACTVS 3.341 N[CH](Cc1c[nH]c2ccccc12)C(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
6 Canonical SMILES CACTVS 3.341 N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N