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BioLiP

PDB CCD ID: 0KR
Number of entries in BioLiP: 2
Chemical formula: C21 H20 N4 O
InChI: InChI=1S/C21H20N4O/c1-3-5-14-10-16(13-23-12-14)15-6-4-7-18(11-15)21(17-8-9-17)19(26)25(2)20(22)24-21/h4,6-7,10-13,17H,8-9H2,1-2H3,(H2,22,24)/t21-/m1/s1
InChIKey: HORHMTMHXZJNQJ-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC#Cc1cncc(c1)c2cccc(c2)[C@]3(NC(=N)N(C)C3=O)C4CC4
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@@](C(=O)N1C)(c2cccc(c2)c3cc(cnc3)C#CC)C4CC4
ACDLabs 12.01O=C1N(C(=[N@H])NC1(c3cccc(c2cc(C#CC)cnc2)c3)C4CC4)C
CACTVS 3.370CC#Cc1cncc(c1)c2cccc(c2)[C]3(NC(=N)N(C)C3=O)C4CC4
OpenEye OEToolkits 1.7.6CC#Cc1cc(cnc1)c2cccc(c2)C3(C(=O)N(C(=N)N3)C)C4CC4
Name:(2E,5R)-5-cyclopropyl-2-imino-3-methyl-5-{3-[5-(prop-1-yn-1-yl)pyridin-3-yl]phenyl}imidazolidin-4-one
ChEMBL: CHEMBL2012070
ZINC: ZINC000043206772
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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