SEQ2FUN

BioLiP

PDB CCD ID: E4Y
Number of entries in BioLiP: 3
Chemical formula: C30 H49 N3 O5
InChI: InChI=1S/C30H49N3O5/c1-6-9-14-31-28(35)22(5)17-27(34)26-16-21(4)13-11-10-12-15-33(7-2)30(37)24-18-23(29(36)32-26)19-25(20-24)38-8-3/h18-22,26-27,34H,6-17H2,1-5H3,(H,31,35)(H,32,36)/t21-,22-,26+,27+/m1/s1
InChIKey: SQQOMEGTQPPAAA-SZUBIPLGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCNC(=O)[C@H](C)C[C@@H]([C@@H]1C[C@@H](CCCCCN(C(=O)c2cc(cc(c2)OCC)C(=O)N1)CC)C)O
CACTVS 3.385CCCCNC(=O)[CH](C)C[CH](O)[CH]1C[CH](C)CCCCCN(CC)C(=O)c2cc(OCC)cc(c2)C(=O)N1
OpenEye OEToolkits 2.0.6CCCCNC(=O)C(C)CC(C1CC(CCCCCN(C(=O)c2cc(cc(c2)OCC)C(=O)N1)CC)C)O
ACDLabs 12.01C2(CC(CCCCCN(C(=O)c1cc(cc(c1)OCC)C(N2)=O)CC)C)C(O)CC(C)C(NCCCC)=O
CACTVS 3.385CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCN(CC)C(=O)c2cc(OCC)cc(c2)C(=O)N1
Name:(2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide
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).