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BioLiP

PDB CCD ID: 3WE
Number of entries in BioLiP: 3
Chemical formula: C15 H14 Br N5 O
InChI: InChI=1S/C15H14BrN5O/c16-10-8-4-1-2-5-9(8)21-11(10)12(22)20-7-3-6-15(20)13(21)18-14(17)19-15/h1-2,4-5,13H,3,6-7H2,(H3,17,18,19)/t13-,15+/m0/s1
InChIKey: STFYSQROIBDKFP-DZGCQCFKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c3n2C4C5(CCCN5C3=O)NC(=N)N4)Br
CACTVS 3.385Brc1c2ccccc2n3[C@@H]4NC(=N)N[C@@]45CCCN5C(=O)c13
OpenEye OEToolkits 1.7.6[H]/N=C/1\N[C@@H]2[C@@]3(N1)CCCN3C(=O)c4n2c5ccccc5c4Br
CACTVS 3.385Brc1c2ccccc2n3[CH]4NC(=N)N[C]45CCCN5C(=O)c13
ACDLabs 12.01Brc2c1ccccc1n3c2C(=O)N5C4(NC(=[N@H])NC34)CCC5
Name:(2E,3aR,14aS)-9-bromo-2-imino-1,2,3,5,6,14a-hexahydro-4H,8H-imidazo[4',5':5,6]pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-8-one
ZINC: ZINC000263621059
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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