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BioLiP

PDB CCD ID: P08
Number of entries in BioLiP: 2
Chemical formula: C22 H24 N2 O3
InChI: InChI=1S/C22H24N2O3/c1-15-12-18(16(2)23-17-6-4-3-5-7-17)22-19(13-15)20(25)14-21(27-22)24-8-10-26-11-9-24/h3-7,12-14,16,23H,8-11H2,1-2H3/t16-/m0/s1
InChIKey: VRCXIJAYLCUSHC-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Nc1ccccc1)c2cc(C)cc3C(=O)C=C(Oc23)N4CCOCC4
CACTVS 3.385C[C@H](Nc1ccccc1)c2cc(C)cc3C(=O)C=C(Oc23)N4CCOCC4
OpenEye OEToolkits 1.9.2Cc1cc2c(c(c1)[C@H](C)Nc3ccccc3)OC(=CC2=O)N4CCOCC4
ACDLabs 12.01O=C1C=C(Oc2c1cc(cc2C(Nc3ccccc3)C)C)N4CCOCC4
OpenEye OEToolkits 1.9.2Cc1cc2c(c(c1)C(C)Nc3ccccc3)OC(=CC2=O)N4CCOCC4
Name:PIK-108
ZINC: ZINC000101517114
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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