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BioLiP

PDB CCD ID: 7W7
Number of entries in BioLiP: 2
Chemical formula: C14 H19 N3 O2
InChI: InChI=1S/C14H19N3O2/c15-14(16)17-6-2-3-10(8-17)7-11-4-1-5-12-13(11)19-9-18-12/h1,4-5,10H,2-3,6-9H2,(H3,15,16)/t10-/m1/s1
InChIKey: LRVQENWFPVOJJS-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\N1CCC[C@@H](C1)Cc2cccc3c2OCO3
CACTVS 3.385NC(=N)N1CCC[CH](C1)Cc2cccc3OCOc23
OpenEye OEToolkits 2.0.6c1cc(c2c(c1)OCO2)CC3CCCN(C3)C(=N)N
CACTVS 3.385NC(=N)N1CCC[C@@H](C1)Cc2cccc3OCOc23
ACDLabs 12.01c2(CC1CN(CCC1)C(=N)\N)cccc3c2OCO3
Name:(3R)-3-[(2H-1,3-benzodioxol-4-yl)methyl]piperidine-1-carboximidamide
ZINC: ZINC000584905400
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)(download the PDF file).
  • 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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