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BioLiP

PDB CCD ID: BBP
Number of entries in BioLiP: 1
Chemical formula: C14 H16 Cl N3 O S
InChI: InChI=1S/C14H16ClN3OS/c1-14(2,3)11-7-12(19)18(17-11)13-16-9-5-4-8(15)6-10(9)20-13/h4-6,12,19H,7H2,1-3H3/t12-/m1/s1
InChIKey: SDNWRBUDQKRGSP-GFCCVEGCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(C)C1=NN(C(C1)O)c2nc3ccc(cc3s2)Cl
CACTVS 3.341CC(C)(C)C1=NN([C@H](O)C1)c2sc3cc(Cl)ccc3n2
CACTVS 3.341CC(C)(C)C1=NN([CH](O)C1)c2sc3cc(Cl)ccc3n2
ACDLabs 10.04Clc1ccc2nc(sc2c1)N3N=C(C(C)(C)C)CC3O
Name:(5R)-3-tert-butyl-1-(6-chloro-1,3-benzothiazol-2-yl)-4,5-dihydro-1H-pyrazol-5-ol
ZINC: ZINC000058638397
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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