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BioLiP

PDB CCD ID: 79Y
Number of entries in BioLiP: 1
Chemical formula: C18 H19 N5 O4 S2
InChI: InChI=1S/C18H19N5O4S2/c1-29(25,26)23-8-9-27-15(10-23)14-11-28-18(22-14)12-4-2-3-5-13(12)21-17(24)16-19-6-7-20-16/h2-7,11,15H,8-10H2,1H3,(H,19,20)(H,21,24)/t15-/m0/s1
InChIKey: MPCBXJASUBLGMA-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1N(S(C)(=O)=O)CC(OC1)c2csc(n2)c3c(cccc3)NC(c4nccn4)=O
OpenEye OEToolkits 2.0.6CS(=O)(=O)N1CCO[C@@H](C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4
CACTVS 3.385C[S](=O)(=O)N1CCO[CH](C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4
OpenEye OEToolkits 2.0.6CS(=O)(=O)N1CCOC(C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4
CACTVS 3.385C[S](=O)(=O)N1CCO[C@@H](C1)c2csc(n2)c3ccccc3NC(=O)c4[nH]ccn4
Name:N-(2-{4-[(2S)-4-(methylsulfonyl)morpholin-2-yl]-1,3-thiazol-2-yl}phenyl)-1H-imidazole-2-carboxamide
ChEMBL: CHEMBL4086393
ZINC: ZINC000584905091
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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