SEQ2FUN

BioLiP

PDB CCD ID: U49
Number of entries in BioLiP: 1
Chemical formula: C26 H21 N5 O2
InChI: InChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1
InChIKey: USPFJPDEADLGIG-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCc5cncn5Cc6ccc(c(c6)O3)C#N
CACTVS 3.341O=C1[CH]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34
CACTVS 3.341O=C1[C@H]2CCN1c3cccc4ccc(Oc5cc(Cn6cncc6CN2)ccc5C#N)cc34
ACDLabs 10.04O=C3N4c6c5cc(Oc1cc(ccc1C#N)Cn2cncc2CNC3CC4)ccc5ccc6
Name:(20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRI AZA-CYCLOOCTADECOSINE-9-CARBONITRILE;
COMPOUND 49
ChEMBL: CHEMBL496879
DrugBank: DB08674
ZINC: ZINC000003870365
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).