PDBeChem: Ligand Dictionary (PDB Ligand Chemistry (original) (raw)

spacer HRM Summary Atoms Bonds In PDB Entries Names Descriptors Complete Listing Modify Search Collapse Download Links Molfile:IdealRepresentative PDB:IdealRepresentative Other:mmCifCML Collapse Related compounds Could not find any related compound in the PDB. Collapse 3D-Views Ideal Representative Collapse PDB Links PDB entries HRM : Summary Code HRM One-letter code X Molecule name 7-METHOXY-1-METHYL-9H-BETA-CARBOLINE Systematic names ProgramVersionName ACDLabs 10.04 7-methoxy-1-methyl-9H-beta-carboline OpenEye OEToolkits 1.5.0 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole Formula C13 H12 N2 O Formal charge 0 Molecular weight 212.247 Da SMILES TypeProgramVersionDescriptor SMILES ACDLabs 10.04 n3ccc2c1c(cc(OC)cc1)nc2c3C SMILES CACTVS 3.341 COc1ccc2c([nH]c3c(C)nccc23)c1 SMILES OpenEye OEToolkits 1.5.0 Cc1c2c(ccn1)c3ccc(cc3[nH]2)OC Canonical SMILES CACTVS 3.341 COc1ccc2c([nH]c3c(C)nccc23)c1 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c2c(ccn1)c3ccc(cc3[nH]2)OC IUPAC InChI InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 IUPAC InChI key BXNJHAXVSOCGBA-UHFFFAOYSA-N HRM wwPDB Information Atom count 28 (16 without Hydrogen) Polymer type Bound ligand Type description NON-POLYMER Type code HETAIN Is modified No Standard parent Not Assigned Defined at 2007-07-25 Last modified at 2020-05-27 Status Released Obsoleted Not Assigned