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BioLiP

PDB CCD ID: 43L
Number of entries in BioLiP: 2
Chemical formula: C16 H13 Br2 N5
InChI: InChI=1S/C16H13Br2N5/c17-12-5-1-3-10(7-12)14-9-15(11-4-2-6-13(18)8-11)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m0/s1
InChIKey: JHRYBPMSBXHLJL-LSDHHAIUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Br)C2CC(n3c(nnn3)N2)c4cccc(c4)Br
CACTVS 3.385Brc1cccc(c1)[CH]2C[CH](n3nnnc3N2)c4cccc(Br)c4
CACTVS 3.385Brc1cccc(c1)[C@@H]2C[C@@H](n3nnnc3N2)c4cccc(Br)c4
ACDLabs 12.01Brc1cccc(c1)C3n4nnnc4NC(c2cccc(Br)c2)C3
OpenEye OEToolkits 1.9.2c1cc(cc(c1)Br)[C@@H]2C[C@@H](n3c(nnn3)N2)c4cccc(c4)Br
Name:(5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
ChEMBL: CHEMBL3597698
ZINC: ZINC000015866459
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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