SEQ2FUN

BioLiP

PDB CCD ID: A1BWH
Number of entries in BioLiP: 10
Chemical formula: C24 H31 F N4 O5
InChI: InChI=1S/C24H31FN4O5/c25-16-5-1-3-14-10-19(27-21(14)16)24(34)29-18(9-13-6-7-13)23(33)28-17(20(31)12-30)11-15-4-2-8-26-22(15)32/h1,3,5,10,13,15,17-18,20,27,30-31H,2,4,6-9,11-12H2,(H,26,32)(H,28,33)(H,29,34)/t15-,17-,18-,20+/m0/s1
InChIKey: SXZDNPUJTOHKJI-TXJVSEOTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cc2cc([nH]c2c(c1)F)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]4CCCNC4=O)[C@@H](CO)O
CACTVS 3.385OC[CH](O)[CH](C[CH]1CCCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)c3[nH]c4c(F)cccc4c3
OpenEye OEToolkits 3.1.0.0c1cc2cc([nH]c2c(c1)F)C(=O)NC(CC3CC3)C(=O)NC(CC4CCCNC4=O)C(CO)O
CACTVS 3.385OC[C@@H](O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)c3[nH]c4c(F)cccc4c3
ACDLabs 14.52Fc1cccc2cc([NH]c21)C(=O)NC(CC1CC1)C(=O)NC(CC1CCCNC1=O)C(O)CO
Name:N-[(2S)-3-cyclopropyl-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)-1-oxopropan-2-yl]-7-fluoro-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).