SEQ2FUN

BioLiP

PDB CCD ID: E8J
Number of entries in BioLiP: 1
Chemical formula: C21 H31 N5 O5
InChI: InChI=1S/C21H31N5O5/c1-3-4-5-6-14(12-16(27)25-30)21(29)26-15-8-7-13(11-15)17(26)19(28)24-18-20(31-2)23-10-9-22-18/h9-10,13-15,17,30H,3-8,11-12H2,1-2H3,(H,25,27)(H,22,24,28)/t13-,14+,15+,17-/m0/s1
InChIKey: JIGFOUXSTZPRRF-HWMZRRJGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(CC(NO)=O)(C(=O)N2C1CCC(C1)C2C(=O)Nc3nccnc3OC)CCCCC
CACTVS 3.385CCCCC[C@H](CC(=O)NO)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc3nccnc3OC
OpenEye OEToolkits 2.0.6CCCCC[C@H](CC(=O)NO)C(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc3c(nccn3)OC
OpenEye OEToolkits 2.0.6CCCCCC(CC(=O)NO)C(=O)N1C2CCC(C2)C1C(=O)Nc3c(nccn3)OC
CACTVS 3.385CCCCC[CH](CC(=O)NO)C(=O)N1[CH]2CC[CH](C2)[CH]1C(=O)Nc3nccnc3OC
Name:(1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-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).