SEQ2FUN

BioLiP

PDB CCD ID: U66
Number of entries in BioLiP: 1
Chemical formula: C27 H27 N5 O2
InChI: InChI=1S/C27H27N5O2/c28-14-20-5-4-18-12-26(20)34-22-7-6-19-2-1-3-25(23(19)13-22)32-11-9-24(27(32)33)30-10-8-21-15-29-17-31(21)16-18/h1-4,6-7,13,15,17,20,24,26,30H,5,8-12,16H2/t20-,24+,26?/m1/s1
InChIKey: GBEQWWUQNVMGMR-LLHWJCAFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O=C1[CH]2CCN1c3cccc4ccc(O[CH]5CC(=CC[CH]5C#N)Cn6cncc6CCN2)cc34
OpenEye OEToolkits 1.5.0c1cc2ccc3cc2c(c1)N4CCC(C4=O)NCCc5cncn5CC6=CCC(C(C6)O3)C#N
CACTVS 3.341O=C1[C@@H]2CCN1c3cccc4ccc(O[C@@H]5CC(=CC[C@@H]5C#N)Cn6cncc6CCN2)cc34
ACDLabs 10.04O=C3N4c6c5cc(OC1CC(=CCC1C#N)Cn2cncc2CCNC3CC4)ccc5ccc6
OpenEye OEToolkits 1.5.0c1cc2ccc3cc2c(c1)N4CC[C@@H](C4=O)NCCc5cncn5CC6=CCC(C(C6)O3)C#N
Name:(20S)-19,20,22,23-TETRAHYDRO-19-OXO-5H,21H-18,20-ETHANO-12,14-ETHENO-6,10-METHENOBENZ[D]IMIDAZO[4,3-L][1,6,9,13]OXATRIA ZACYCLONOADECOSINE-9-CARBONITRILE;
COMPOUND 66
DrugBank: DB08676
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).