Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7LD    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3/t14-,18-/m1/s1
2 InChIKey InChI 1.03 VAYOSLLFUXYJDT-RDTXWAMCSA-N
3 SMILES ACDLabs 12.01 n1c4cccc2c4c(c1)CC3N(CC(C=C23)C(N(CC)CC)=O)C
4 SMILES CACTVS 3.385 CCN(CC)C(=O)[CH]1CN(C)[CH]2Cc3c[nH]c4cccc(C2=C1)c34
5 SMILES OpenEye OEToolkits 2.0.6 CCN(CC)C(=O)C1CN(C2Cc3c[nH]c4c3c(ccc4)C2=C1)C
6 Canonical SMILES CACTVS 3.385 CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c[nH]c4c3c(ccc4)C2=C1)C