SEQ2FUN

BioLiP

PDB CCD ID: 8UI
Number of entries in BioLiP: 1
Chemical formula: C24 H34 N4 O5
InChI: InChI=1S/C24H34N4O5/c1-24(2,3)12-19(23(32)26-15(13-29)10-14-8-9-25-21(14)30)28-22(31)18-11-16-17(27-18)6-5-7-20(16)33-4/h5-7,11,14-15,19,27,29H,8-10,12-13H2,1-4H3,(H,25,30)(H,26,32)(H,28,31)/t14-,15-,19-/m0/s1
InChIKey: TTZNYKDOBZQMLD-DOXZYTNZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)c2cc3c([nH]2)cccc3OC
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)(C)C)C(=O)N[CH](CO)C[CH]3CCNC3=O
OpenEye OEToolkits 2.0.7CC(C)(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)c2cc3c([nH]2)cccc3OC
ACDLabs 12.01COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)(C)C)C(=O)NC(CC1CCNC1=O)CO
Name:N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-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).