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BioLiP

PDB CCD ID: QKG
Number of entries in BioLiP: 4
Chemical formula: C17 H19 N3 O2
InChI: InChI=1S/C17H19N3O2/c1-11-17-14(7-8-19-11)13-6-5-12(22-2)10-15(13)20(17)9-3-4-16(18)21/h5-8,10H,3-4,9H2,1-2H3,(H2,18,21)
InChIKey: MRZRJTZGNFPMNY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c2c(ccn1)c3ccc(cc3n2CCCC(=O)N)OC
CACTVS 3.385COc1ccc2c(c1)n(CCCC(N)=O)c3c(C)nccc23
ACDLabs 12.01C(Cn3c1c(ccc(c1)OC)c2ccnc(C)c23)CC(=O)N
Name:4-(7-methoxy-1-methyl-9H-beta-carbolin-9-yl)butanamide
ChEMBL: CHEMBL4474836
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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