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BioLiP

PDB CCD ID: L3H
Number of entries in BioLiP: 1
Chemical formula: C21 H25 N2 O2
InChI: InChI=1S/C21H24N2O2/c24-21(22-18-9-2-1-3-10-18)25-20-11-6-12-23(15-20)19-13-16-7-4-5-8-17(16)14-19/h1-5,7-10,19-20H,6,11-15H2,(H,22,24)/p+1/t20-/m0/s1
InChIKey: ISMYNYFEVMBAEI-FQEVSTJZSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)O[C@H]2CCC[NH+](C2)C3Cc4ccccc4C3
CACTVS 3.385O=C(Nc1ccccc1)O[C@H]2CCC[NH+](C2)C3Cc4ccccc4C3
OpenEye OEToolkits 2.0.7c1ccc(cc1)NC(=O)OC2CCC[NH+](C2)C3Cc4ccccc4C3
CACTVS 3.385O=C(Nc1ccccc1)O[CH]2CCC[NH+](C2)C3Cc4ccccc4C3
Name:[(3~{S})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-1-ium-3-yl] ~{N}-phenylcarbamate
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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