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BioLiP

PDB CCD ID: A1W
Number of entries in BioLiP: 1
Chemical formula: C23 H19 Cl N2 O
InChI: InChI=1S/C23H19ClN2O/c24-16-20(27)26-23(19-14-8-3-9-15-19)21(17-10-4-1-5-11-17)22(25-26)18-12-6-2-7-13-18/h1-15,21,23H,16H2/t21-,23-/m0/s1
InChIKey: KRLGZQHRFNNZBX-GMAHTHKFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ClCC(=O)N1N=C([CH]([CH]1c2ccccc2)c3ccccc3)c4ccccc4
CACTVS 3.385ClCC(=O)N1N=C([C@@H]([C@@H]1c2ccccc2)c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2C(N(N=C2c3ccccc3)C(=O)CCl)c4ccccc4
ACDLabs 12.01O=C(CCl)N1N=C(c2ccccc2)C(C1c1ccccc1)c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H]2[C@@H](N(N=C2c3ccccc3)C(=O)CCl)c4ccccc4
Name:2-chloro-1-[(4R,5R)-3,4,5-triphenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
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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