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BioLiP

PDB CCD ID: 529
Number of entries in BioLiP: 2
Chemical formula: C18 H19 N5 O2
InChI: InChI=1S/C18H19N5O2/c1-11(17(24)20-16-10-15(21-22-16)13-2-3-13)12-4-6-14(7-5-12)23-9-8-19-18(23)25/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,19,25)/b20-16+/t11-/m0/s1
InChIKey: JPAWNIKVRIVDBT-NABPABCNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5CC(c1ccc(cc1)N2CCNC2=O)C(=O)N=C3C=C(N=N3)C4CC4
OpenEye OEToolkits 1.7.5C[C@@H](c1ccc(cc1)N2CCNC2=O)C(=O)/N=C/3\C=C(N=N3)C4CC4
ACDLabs 10.04O=C1NCCN1c2ccc(cc2)C(C(=O)/N=C3/N=NC(=C3)C4CC4)C
CACTVS 3.385C[CH](C(=O)N=C1C=C(N=N1)C2CC2)c3ccc(cc3)N4CCNC4=O
CACTVS 3.385C[C@H](C(=O)N=C1C=C(N=N1)C2CC2)c3ccc(cc3)N4CCNC4=O
Name:(2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE
DrugBank: DB07137
ZINC: ZINC000103527600
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)(download the PDF file).
  • 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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