SEQ2FUN

BioLiP

PDB CCD ID: 8Z4
Number of entries in BioLiP: 1
Chemical formula: C29 H33 N3 O4
InChI: InChI=1S/C29H33N3O4/c1-18(2)32-29(35)24-7-5-4-6-23(24)27(30-32)21-12-13-26(36-3)25(16-21)19-8-10-20(11-9-19)28(34)31-15-14-22(33)17-31/h4-5,8-13,16,18,22-24,33H,6-7,14-15,17H2,1-3H3/t22-,23+,24-/m1/s1
InChIKey: UNEWFLJRNQWALM-TZRRMPRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)c4ccc(cc4)C(=O)N5CCC(C5)O)OC
OpenEye OEToolkits 1.7.6CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)c4ccc(cc4)C(=O)N5CC[C@H](C5)O)OC
CACTVS 3.385COc1ccc(cc1c2ccc(cc2)C(=O)N3CC[CH](O)C3)C4=NN(C(C)C)C(=O)[CH]5CC=CC[CH]45
CACTVS 3.385COc1ccc(cc1c2ccc(cc2)C(=O)N3CC[C@@H](O)C3)C4=NN(C(C)C)C(=O)[C@@H]5CC=CC[C@H]45
Name:(4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1-
ChEMBL: CHEMBL4208363
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).