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BioLiP

PDB CCD ID: 7T7
Number of entries in BioLiP: 2
Chemical formula: C21 H23 N3 O3
InChI: InChI=1S/C21H23N3O3/c25-20(22-11-15-9-10-27-14-15)16-5-7-19(8-6-16)23-21(26)24-12-17-3-1-2-4-18(17)13-24/h1-8,15H,9-14H2,(H,22,25)(H,23,26)/t15-/m0/s1
InChIKey: BLZJCPAXCWJANZ-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Nc1ccc(cc1)C(=O)NC[CH]2CCOC2)N3Cc4ccccc4C3
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CN(C2)C(=O)Nc3ccc(cc3)C(=O)NCC4CCOC4
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CN(C2)C(=O)Nc3ccc(cc3)C(=O)NC[C@@H]4CCOC4
CACTVS 3.385O=C(Nc1ccc(cc1)C(=O)NC[C@@H]2CCOC2)N3Cc4ccccc4C3
ACDLabs 12.01N(C(c1ccc(cc1)NC(N2Cc3ccccc3C2)=O)=O)CC4CCOC4
Name:N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide
ChEMBL: CHEMBL3929298
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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