SEQ2FUN

BioLiP

PDB CCD ID: S17
Number of entries in BioLiP: 8
Chemical formula: C18 H25 Br N2 O5
InChI: InChI=1S/C18H25BrN2O5/c1-26-18(24)15(12-13-8-10-14(19)11-9-13)20-16(22)6-4-2-3-5-7-17(23)21-25/h8-11,15,25H,2-7,12H2,1H3,(H,20,22)(H,21,23)/t15-/m0/s1
InChIKey: UPYGSQPRAHMDPD-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0COC(=O)C(Cc1ccc(cc1)Br)NC(=O)CCCCCCC(=O)NO
CACTVS 3.341COC(=O)[CH](Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO
ACDLabs 10.04Brc1ccc(cc1)CC(C(=O)OC)NC(=O)CCCCCCC(=O)NO
OpenEye OEToolkits 1.5.0COC(=O)[C@H](Cc1ccc(cc1)Br)NC(=O)CCCCCCC(=O)NO
CACTVS 3.341COC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)CCCCCCC(=O)NO
Name:methyl 4-bromo-N-[8-(hydroxyamino)-8-oxooctanoyl]-L-phenylalaninate
ChEMBL: CHEMBL406734
DrugBank: DB08505
ZINC: ZINC000016052595
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).