SEQ2FUN

BioLiP

PDB CCD ID: A1BWM
Number of entries in BioLiP: 2
Chemical formula: C29 H30 N6 O5
InChI: InChI=1S/C29H30N6O5/c1-29(2)22-14-19(8-9-20(22)27(37)39-29)31-28-30-15-21(26-33-24(35-40-26)18-10-12-38-13-11-18)25(34-28)32-23(16-36)17-6-4-3-5-7-17/h3-9,14-15,18,23,36H,10-13,16H2,1-2H3,(H2,30,31,32,34)/t23-/m1/s1
InChIKey: CJEDRQLHKUFXRG-HSZRJFAPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[C@H](CO)c4ccccc4)n3)c5onc(n5)C6CCOCC6)cc12
ACDLabs 14.52CC1(C)OC(=O)c2ccc(cc21)Nc1ncc(c2nc(no2)C2CCOCC2)c(NC(CO)c2ccccc2)n1
OpenEye OEToolkits 3.1.0.0CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)N[C@H](CO)c4ccccc4)c5nc(no5)C6CCOCC6)C
OpenEye OEToolkits 3.1.0.0CC1(c2cc(ccc2C(=O)O1)Nc3ncc(c(n3)NC(CO)c4ccccc4)c5nc(no5)C6CCOCC6)C
CACTVS 3.385CC1(C)OC(=O)c2ccc(Nc3ncc(c(N[CH](CO)c4ccccc4)n3)c5onc(n5)C6CCOCC6)cc12
Name:5-[(4-{[(1S)-2-hydroxy-1-phenylethyl]amino}-5-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-yl)amino]-3,3-dimethyl-2-benzofuran-1(3H)-one
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).