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BioLiP

PDB CCD ID: 0KQ
Number of entries in BioLiP: 2
Chemical formula: C18 H17 Cl N4 O
InChI: InChI=1S/C18H17ClN4O/c1-23-16(24)18(13-5-6-13,22-17(23)20)14-4-2-3-11(7-14)12-8-15(19)10-21-9-12/h2-4,7-10,13H,5-6H2,1H3,(H2,20,22)/t18-/m1/s1
InChIKey: SZDQNTKTWBPIBH-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN1C(=N)N[C@@](C2CC2)(C1=O)c3cccc(c3)c4cncc(Cl)c4
OpenEye OEToolkits 1.7.6CN1C(=O)C(NC1=N)(c2cccc(c2)c3cc(cnc3)Cl)C4CC4
CACTVS 3.370CN1C(=N)N[C](C2CC2)(C1=O)c3cccc(c3)c4cncc(Cl)c4
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@@](C(=O)N1C)(c2cccc(c2)c3cc(cnc3)Cl)C4CC4
ACDLabs 12.01O=C1N(C(=[N@H])NC1(c3cccc(c2cc(Cl)cnc2)c3)C4CC4)C
Name:(2E,5R)-5-[3-(5-chloropyridin-3-yl)phenyl]-5-cyclopropyl-2-imino-3-methylimidazolidin-4-one
ChEMBL: CHEMBL2011965
ZINC: ZINC000035825062
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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