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BioLiP

PDB CCD ID: RJ4
Number of entries in BioLiP: 2
Chemical formula: C11 H13 N3 O2
InChI: InChI=1S/C11H13N3O2/c15-6-14-3-7-1-9-10-8(12-5-13-10)2-11(7,4-14)16-9/h5-7,9H,1-4H2,(H,12,13)/t7-,9-,11+/m1/s1
InChIKey: XRNLVBAEYBLIIG-ZOFUNIGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=CN1C[C@H]2C[C@H]3O[C@]2(C1)Cc4[nH]cnc34
OpenEye OEToolkits 2.0.6c1[nH]c2c(n1)[C@H]3C[C@@H]4CN(C[C@]4(C2)O3)C=O
OpenEye OEToolkits 2.0.6c1[nH]c2c(n1)C3CC4CN(CC4(C2)O3)C=O
CACTVS 3.385O=CN1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34
Name:(4aR,7aR,9R)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carbaldehyde
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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