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BioLiP

PDB CCD ID: 30M
Number of entries in BioLiP: 1
Chemical formula: C17 H21 N3 O2
InChI: InChI=1S/C17H21N3O2/c1-12(21)18-9-4-5-11-20-14-7-3-2-6-13(14)16-15(20)8-10-19-17(16)22/h2-3,6-7H,4-5,8-11H2,1H3,(H,18,21)(H,19,22)
InChIKey: RYVLOOXFFIFQEN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)NCCCCn1c2ccccc2c3c1CCNC3=O
CACTVS 3.385CC(=O)NCCCCn1c2CCNC(=O)c2c3ccccc13
ACDLabs 12.01O=C3c2c1c(cccc1)n(c2CCN3)CCCCNC(=O)C
Name:N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide
ChEMBL: CHEMBL3770724
ZINC: ZINC000231374390
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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