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BioLiP

PDB CCD ID: 1LB
Number of entries in BioLiP: 1
Chemical formula: C11 H10 N4 O
InChI: InChI=1S/C11H10N4O/c12-5-8(11(13)16)3-7-1-2-10-9(4-7)6-14-15-10/h1-2,4,6,8H,3H2,(H2,13,16)(H,14,15)/t8-/m0/s1
InChIKey: LSZLZUAHIJIGOY-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=O)[C@@H](Cc1ccc2[nH]ncc2c1)C#N
CACTVS 3.370NC(=O)[CH](Cc1ccc2[nH]ncc2c1)C#N
OpenEye OEToolkits 1.7.6c1cc2c(cc1C[C@@H](C#N)C(=O)N)cn[nH]2
ACDLabs 12.01N#CC(C(=O)N)Cc1cc2c(cc1)nnc2
OpenEye OEToolkits 1.7.6c1cc2c(cc1CC(C#N)C(=O)N)cn[nH]2
Name:(2S)-2-cyano-3-(1H-indazol-5-yl)propanamide
ZINC: ZINC000095921345
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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