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BioLiP

PDB CCD ID: H7Z
Number of entries in BioLiP: 1
Chemical formula: C21 H29 N3 O2
InChI: InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m1/s1
InChIKey: OYGLTKXMFGWXJT-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O
CACTVS 3.385C[C@H]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O
OpenEye OEToolkits 2.0.6CC1c2cccc(c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N
OpenEye OEToolkits 2.0.6C[C@@H]1c2cccc(c2C(=O)N1C3CCN(CC3)C4CCCCC4)C(=O)N
Name:(1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
ChEMBL: CHEMBL3701698
ZINC: ZINC000117366909
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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