SEQ2FUN

BioLiP

PDB CCD ID: 996
Number of entries in BioLiP: 1
Chemical formula: C26 H40 N4 O2
InChI: InChI=1S/C26H40N4O2/c1-18(31)28-21(12-19-10-8-7-9-11-19)24(32)15-27-22-13-26(5,6)14-23-20(22)16-30(29-23)17-25(2,3)4/h7-11,16,21-22,24,27,32H,12-15,17H2,1-6H3,(H,28,31)/t21-,22-,24+/m0/s1
InChIKey: RUVGZLLBYDXKFE-WPFOTENUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)NC(Cc1ccccc1)C(CNC2CC(Cc3c2cn(n3)CC(C)(C)C)(C)C)O
CACTVS 3.370CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]2CC(C)(C)Cc3nn(CC(C)(C)C)cc23
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN[C@H]2CC(Cc3c2cn(n3)CC(C)(C)C)(C)C)O
ACDLabs 12.01O=C(NC(Cc1ccccc1)C(O)CNC3c2cn(nc2CC(C3)(C)C)CC(C)(C)C)C
CACTVS 3.370CC(=O)N[CH](Cc1ccccc1)[CH](O)CN[CH]2CC(C)(C)Cc3nn(CC(C)(C)C)cc23
Name:N-[(2S,3R)-4-{[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-4,5,6,7-tetrahydro-2H-indazol-4-yl]amino}-3-hydroxy-1-phenylbutan-2-yl]acetamide
ZINC: ZINC000095571987
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).