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BioLiP

PDB CCD ID: A1AJ4
Number of entries in BioLiP: 1
Chemical formula: C9 H13 N3
InChI: InChI=1S/C9H13N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h7-8H,1-5H2,(H,11,12)/t7-,8-/m0/s1
InChIKey: MTYFPGDPOCYMJB-YUMQZZPRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N#CCC1=N[CH]2CCCC[CH]2N1
OpenEye OEToolkits 2.0.7C1CC[C@H]2[C@@H](C1)NC(=N2)CC#N
CACTVS 3.385N#CCC1=N[C@H]2CCCC[C@H]2N1
ACDLabs 12.01N#CCC1=NC2CCCCC2N1
OpenEye OEToolkits 2.0.7C1CCC2C(C1)NC(=N2)CC#N
Name:[(3aR,7aS)-3a,4,5,6,7,7a-hexahydro-1H-1,3-benzimidazol-2-yl]acetonitrile
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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