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BioLiP

PDB CCD ID: XTK
Number of entries in BioLiP: 1
Chemical formula: C17 H23 N3 O2
InChI: InChI=1S/C17H23N3O2/c1-11-5-6-15(14-7-12(8-18)20-16(11)14)22-10-13(21)9-19-17(2,3)4/h5-7,13,19-21H,9-10H2,1-4H3/t13-/m0/s1
InChIKey: NDCOGBYMSDLXAU-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(OC[C@@H](O)CNC(C)(C)C)c2cc([nH]c12)C#N
OpenEye OEToolkits 1.7.6Cc1ccc(c2c1[nH]c(c2)C#N)OC[C@H](CNC(C)(C)C)O
OpenEye OEToolkits 1.7.6Cc1ccc(c2c1[nH]c(c2)C#N)OCC(CNC(C)(C)C)O
CACTVS 3.385Cc1ccc(OC[CH](O)CNC(C)(C)C)c2cc([nH]c12)C#N
Name:4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile
ZINC: ZINC000263620785
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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