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BioLiP

PDB CCD ID: P32
Number of entries in BioLiP: 14
Chemical formula: C16 H21 N3 O2
InChI: InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3/t12-/m0/s1
InChIKey: CQEFAUFOQSCRMZ-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)(C)NC[C@H](O)COc1cccc2N=C(Cc12)C#N
ACDLabs 10.04N#CC2=Nc1cccc(OCC(O)CNC(C)(C)C)c1C2
OpenEye OEToolkits 1.5.0CC(C)(C)NCC(COc1cccc2c1CC(=N2)C#N)O
CACTVS 3.341CC(C)(C)NC[CH](O)COc1cccc2N=C(Cc12)C#N
OpenEye OEToolkits 1.5.0CC(C)(C)NC[C@@H](COc1cccc2c1CC(=N2)C#N)O
Name:4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3H-indole-2-carbonitrile
DrugBank: DB08347
ZINC: ZINC000053683105
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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