SEQ2FUN

BioLiP

PDB CCD ID: RRS
Number of entries in BioLiP: 1
Chemical formula: C25 H36 N4 O4
InChI: InChI=1S/C25H36N4O4/c1-17(2)13-18(15-23(30)28-33)24(31)27-21-14-19-16-29(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21,33H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21+/m1/s1
InChIKey: GCBPAPVOMPJQHK-NQIIRXRSSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NO)CC(C(=O)NC3C(=O)NCCCCCCn2c1ccccc1c(c2)C3)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(c3c2cccc3)CCCCCCNC1=O
CACTVS 3.341CC(C)C[CH](CC(=O)NO)C(=O)N[CH]1Cc2cn(CCCCCCNC1=O)c3ccccc23
CACTVS 3.341CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(CCCCCCNC1=O)c3ccccc23
OpenEye OEToolkits 1.5.0CC(C)CC(CC(=O)NO)C(=O)NC1Cc2cn(c3c2cccc3)CCCCCCNC1=O
Name:N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE
ChEMBL: CHEMBL281795
DrugBank: DB08489
ZINC: ZINC000003811057
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).