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BioLiP

PDB CCD ID: I3R
Number of entries in BioLiP: 1
Chemical formula: C19 H15 Cl N4 O
InChI: InChI=1S/C19H15ClN4O/c20-12-18(25)24-17(11-16(23-24)13-5-2-1-3-6-13)14-7-4-8-15-19(14)22-10-9-21-15/h1-10,17H,11-12H2/t17-/m1/s1
InChIKey: DGVUQOIRXYABFV-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=NN(C(C2)c3cccc4c3nccn4)C(=O)CCl
CACTVS 3.385ClCC(=O)N1N=C(C[CH]1c2cccc3nccnc23)c4ccccc4
CACTVS 3.385ClCC(=O)N1N=C(C[C@@H]1c2cccc3nccnc23)c4ccccc4
ACDLabs 12.01O=C(CCl)N1N=C(CC1c1cccc2nccnc21)c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2=NN([C@H](C2)c3cccc4c3nccn4)C(=O)CCl
Name:2-chloro-1-[(5R)-3-phenyl-5-(quinoxalin-5-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
ChEMBL: CHEMBL5287918
ZINC: ZINC000072314722
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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