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BioLiP

PDB CCD ID: W7U
Number of entries in BioLiP: 1
Chemical formula: C11 H13 Cl N2 O S
InChI: InChI=1S/C11H13ClN2OS/c1-14-11(15)6-9(13-14)7-16-10-4-2-8(12)3-5-10/h2-5,11,15H,6-7H2,1H3
InChIKey: SEHNKXYOITWYIH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1N=C(CSc2ccc(Cl)cc2)C[CH]1O
CACTVS 3.385CN1N=C(CSc2ccc(Cl)cc2)C[C@H]1O
OpenEye OEToolkits 2.0.7CN1C(CC(=N1)CSc2ccc(cc2)Cl)O
ACDLabs 12.01CN1N=C(CSc2ccc(Cl)cc2)CC1O
Name:(5R)-3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-4,5-dihydro-1H-pyrazol-5-ol
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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