SEQ2FUN

BioLiP

PDB CCD ID: A1ALF
Number of entries in BioLiP: 1
Chemical formula: C28 H40 N4 O4
InChI: InChI=1S/C28H40N4O4/c1-4-36-24-11-9-20(10-12-24)19-5-7-21(8-6-19)27(34)32-25(15-18(2)3)28(35)31-23(17-29)16-22-13-14-30-26(22)33/h5-12,18,22-23,25-26,30,33H,4,13-17,29H2,1-3H3,(H,31,35)(H,32,34)
InChIKey: SVNBWMXUUSATBM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1)c2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCN[C@@H]3O)CN
ACDLabs 12.01OC1NCCC1CC(NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1)c1ccc(OCC)cc1)CN
OpenEye OEToolkits 2.0.7CCOc1ccc(cc1)c2ccc(cc2)C(=O)NC(CC(C)C)C(=O)NC(CC3CCNC3O)CN
CACTVS 3.385CCOc1ccc(cc1)c2ccc(cc2)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CN)C[C@H]3CCN[C@H]3O
CACTVS 3.385CCOc1ccc(cc1)c2ccc(cc2)C(=O)N[CH](CC(C)C)C(=O)N[CH](CN)C[CH]3CCN[CH]3O
Name:N-[(2R)-1-({(2S)-1-amino-3-[(2S,3R)-2-hydroxypyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-ethoxy[1,1'-biphenyl]-4-carboxamide
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).