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BioLiP

PDB CCD ID: ULL
Number of entries in BioLiP: 1
Chemical formula: C26 H24 Br N3 O3
InChI: InChI=1S/C26H24BrN3O3/c1-17(2)33-26(32)28-22-14-10-18(11-15-22)23-16-24(19-6-4-3-5-7-19)30(29-23)25(31)20-8-12-21(27)13-9-20/h3-15,17,24H,16H2,1-2H3,(H,28,32)/t24-/m0/s1
InChIKey: RWCWONWFSWXBCW-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)OC(=O)Nc1ccc(cc1)C2=NN([CH](C2)c3ccccc3)C(=O)c4ccc(Br)cc4
OpenEye OEToolkits 2.0.7CC(C)OC(=O)Nc1ccc(cc1)C2=NN(C(C2)c3ccccc3)C(=O)c4ccc(cc4)Br
CACTVS 3.385CC(C)OC(=O)Nc1ccc(cc1)C2=NN([C@@H](C2)c3ccccc3)C(=O)c4ccc(Br)cc4
ACDLabs 12.01O=C(c1ccc(Br)cc1)N1N=C(CC1c1ccccc1)c1ccc(NC(=O)OC(C)C)cc1
OpenEye OEToolkits 2.0.7CC(C)OC(=O)Nc1ccc(cc1)C2=NN([C@@H](C2)c3ccccc3)C(=O)c4ccc(cc4)Br
Name:propan-2-yl {4-[(5S)-1-(4-bromobenzoyl)-5-phenyl-4,5-dihydro-1H-pyrazol-3-yl]phenyl}carbamate
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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