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BioLiP

PDB CCD ID: WUL
Number of entries in BioLiP: 1
Chemical formula: C15 H14 Br N3 O3
InChI: InChI=1S/C15H14BrN3O3/c16-8-1-2-11-10(5-8)13-14(22-11)15(21)18-12(17-13)7-19-4-3-9(20)6-19/h1-2,5,9,20H,3-4,6-7H2,(H,17,18,21)/t9-/m0/s1
InChIKey: FRRLLRQAGKSVMU-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc2c(cc1Br)c3c(o2)C(=O)NC(=N3)CN4CC[C@@H](C4)O
CACTVS 3.385O[CH]1CCN(C1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
OpenEye OEToolkits 1.9.2c1cc2c(cc1Br)c3c(o2)C(=O)NC(=N3)CN4CCC(C4)O
ACDLabs 12.01Brc4cc3c(oc1c3N=C(NC1=O)CN2CCC(O)C2)cc4
CACTVS 3.385O[C@H]1CCN(C1)CC2=Nc3c(oc4ccc(Br)cc34)C(=O)N2
Name:8-BROMANYL-2-[[(3S)-3-OXIDANYLPYRROLIDIN-1-YL]METHYL]-3H-[1]BENZOFURO[3,2-D]PYRIMIDIN-4-ONE;
(S)-8-BROMO-2-((3-HYDROXYPYRROLIDIN-1-YL)METHYL)
ChEMBL: CHEMBL2030376
ZINC: ZINC000084758264
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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