SEQ2FUN

BioLiP

PDB CCD ID: A81
Number of entries in BioLiP: 20
Chemical formula: C15 H7 Br2 N9 O4
InChI: InChI=1S/C15H7Br2N9O4/c16-7-12-18-1-5(3-24(12)22-14(7)27)9-11(26(29)30)10(21-20-9)6-2-19-13-8(17)15(28)23-25(13)4-6/h1-4H,(H,20,21)(H,22,27)(H,23,28)
InChIKey: ZXUYYFPIPVTPJS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1=C(C=NC2=C(C(=O)NN21)Br)c3c(c(n[nH]3)C4=CN5C(=C(C(=O)N5)Br)N=C4)[N+](=O)[O-]
ACDLabs 12.01C2=NC1=C(C(NN1C=C2c5c([N+]([O-])=O)c(C=3C=NC=4N(C=3)NC(C=4Br)=O)nn5)=O)Br
CACTVS 3.385[O-][N+](=O)c1c([nH]nc1C2=CN3NC(=O)C(=C3N=C2)Br)C4=CN5NC(=O)C(=C5N=C4)Br
Name:6,6'-(4-nitro-1H-pyrazole-3,5-diyl)bis(3-bromopyrazolo[1,5-a]pyrimidin-2(1H)-one)
ZINC: ZINC000003178361

Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).