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BioLiP

PDB CCD ID: 9Z0
Number of entries in BioLiP: 19
Chemical formula: C8 H10 Br2 N2 O2
InChI: InChI=1S/C8H10Br2N2O2/c9-5-4-6(12-7(5)10)8(14)11-2-1-3-13/h4,12-13H,1-3H2,(H,11,14)
InChIKey: UAVIBMSTKCBELE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1c(c([nH]c1C(=O)NCCCO)Br)Br
ACDLabs 12.01O=C(c1cc(Br)c(Br)n1)NCCCO
CACTVS 3.385OCCCNC(=O)c1[nH]c(Br)c(Br)c1
Name:4,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide
ZINC: ZINC000003883299
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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