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BioLiP

PDB CCD ID: CZB
Number of entries in BioLiP: 2
Chemical formula: C26 H22 Br N3 O4
InChI: InChI=1S/C26H22BrN3O4/c27-20-10-6-18(7-11-20)15-26(34-33)25(32)30-16-23(19-8-12-21(31)13-9-19)28-22(24(30)29-26)14-17-4-2-1-3-5-17/h1-13,16,22,28,31,33H,14-15H2/t22-,26-/m0/s1
InChIKey: UCEOLAINXJPTDK-NVQXNPDNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2C3=N[C@@](C(=O)N3C=C(N2)c4ccc(cc4)O)(Cc5ccc(cc5)Br)OO
CACTVS 3.341OO[C]1(Cc2ccc(Br)cc2)N=C3[CH](Cc4ccccc4)NC(=CN3C1=O)c5ccc(O)cc5
ACDLabs 10.04Brc1ccc(cc1)CC5(OO)N=C2N(C=C(NC2Cc3ccccc3)c4ccc(O)cc4)C5=O
CACTVS 3.341OO[C@]1(Cc2ccc(Br)cc2)N=C3[C@H](Cc4ccccc4)NC(=CN3C1=O)c5ccc(O)cc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2C3=NC(C(=O)N3C=C(N2)c4ccc(cc4)O)(Cc5ccc(cc5)Br)OO
Name:(2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE;
BR-COELENETERAZINE
DrugBank: DB02006
ZINC: ZINC000103537743
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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