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BioLiP

PDB CCD ID: AEX
Number of entries in BioLiP: 2
Chemical formula: C15 H17 N3
InChI: InChI=1S/C15H17N3/c1-2-3-8-16-15-9-12-11-6-4-5-7-13(11)18-14(12)10-17-15/h4-7,9-10,18H,2-3,8H2,1H3,(H,16,17)
InChIKey: CYCGZJGGMSQCSG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCNc1cc2c3ccccc3[nH]c2cn1
ACDLabs 12.01c1c3c(cc(n1)NCCCC)c2c(cccc2)n3
CACTVS 3.385CCCCNc1cc2c([nH]c3ccccc23)cn1
Name:N-butyl-9H-beta-carbolin-3-amine
ChEMBL: CHEMBL5083915
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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