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BioLiP

PDB CCD ID: QJ9
Number of entries in BioLiP: 2
Chemical formula: C26 H25 N5 O2
InChI: InChI=1S/C26H25N5O2/c1-2-30-21-10-4-5-11-22(21)31(26(30)32)19-9-7-15-29(17-19)25-27-14-13-20(28-25)24-16-18-8-3-6-12-23(18)33-24/h3-6,8,10-14,16,19H,2,7,9,15,17H2,1H3/t19-/m0/s1
InChIKey: NXTBLPPTZRPJCA-IBGZPJMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCN1C(=O)N([CH]2CCCN(C2)c3nccc(n3)c4oc5ccccc5c4)c6ccccc16
OpenEye OEToolkits 1.7.0CCN1c2ccccc2N(C1=O)[C@H]3CCCN(C3)c4nccc(n4)c5cc6ccccc6o5
CACTVS 3.370CCN1C(=O)N([C@H]2CCCN(C2)c3nccc(n3)c4oc5ccccc5c4)c6ccccc16
ACDLabs 12.01O=C2N(c1ccccc1N2C6CCCN(c3nccc(n3)c5oc4ccccc4c5)C6)CC
OpenEye OEToolkits 1.7.0CCN1c2ccccc2N(C1=O)C3CCCN(C3)c4nccc(n4)c5cc6ccccc6o5
Name:1-{(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl}-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one
ChEMBL: CHEMBL1738872
ZINC: ZINC000059062597
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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