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BioLiP

PDB CCD ID: KWQ
Number of entries in BioLiP: 1
Chemical formula: C15 H20 N2
InChI: InChI=1S/C15H20N2/c1-10(2)9-14-15-12(7-8-16-14)11-5-3-4-6-13(11)17-15/h3-6,10,14,16-17H,7-9H2,1-2H3/t14-/m0/s1
InChIKey: XGCZMXRLVHTZLR-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH]1NCCc2c1[nH]c3ccccc23
CACTVS 3.385CC(C)C[C@@H]1NCCc2c1[nH]c3ccccc23
OpenEye OEToolkits 2.0.7CC(C)CC1c2c(c3ccccc3[nH]2)CCN1
OpenEye OEToolkits 2.0.7CC(C)C[C@H]1c2c(c3ccccc3[nH]2)CCN1
Name:(1~{S})-1-(2-methylpropyl)-2,3,4,9-tetrahydro-1~{H}-pyrido[3,4-b]indole
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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