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BioLiP

PDB CCD ID: 1LC
Number of entries in BioLiP: 1
Chemical formula: C18 H14 N4 O2
InChI: InChI=1S/C18H14N4O2/c19-9-13(17(20)24)8-11-3-1-4-12(7-11)16(23)15-10-22-18-14(15)5-2-6-21-18/h1-7,10,13H,8H2,(H2,20,24)(H,21,22)/t13-/m1/s1
InChIKey: UQJDULLQUOPWND-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=O)[C@H](Cc1cccc(c1)C(=O)c2c[nH]c3ncccc23)C#N
ACDLabs 12.01N#CC(C(=O)N)Cc1cccc(c1)C(=O)c3c2cccnc2nc3
CACTVS 3.370NC(=O)[CH](Cc1cccc(c1)C(=O)c2c[nH]c3ncccc23)C#N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(=O)c2c[nH]c3c2cccn3)CC(C#N)C(=O)N
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C(=O)c2c[nH]c3c2cccn3)C[C@H](C#N)C(=O)N
Name:(2R)-2-cyano-3-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylcarbonyl)phenyl]propanamide
ZINC: ZINC000095920700
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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