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BioLiP

PDB CCD ID: I32
Number of entries in BioLiP: 2
Chemical formula: C16 H20 I N3 O2
InChI: InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3/t10-/m0/s1
InChIKey: JBLUMBNIBNHRSO-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)(C)NC[CH](O)COc1cccc2[nH]c(C#N)c(I)c12
OpenEye OEToolkits 1.7.2CC(C)(C)NCC(COc1cccc2c1c(c([nH]2)C#N)I)O
OpenEye OEToolkits 1.7.2CC(C)(C)NC[C@@H](COc1cccc2c1c(c([nH]2)C#N)I)O
CACTVS 3.370CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(C#N)c(I)c12
ACDLabs 12.01Ic2c1c(cccc1OCC(O)CNC(C)(C)C)nc2C#N
Name:4-{[(2S)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3-iodo-1H-indole-2-carbonitrile;
IODOCYANOPINDOLOL
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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