SEQ2FUN

BioLiP

PDB CCD ID: A1EYP
Number of entries in BioLiP: 0
Chemical formula: C20 H29 N3 O4
InChI: InChI=1S/C20H29N3O4/c1-20(15-7-3-2-4-8-15)11-10-17(13-16(20)14-23(26)27)22-12-6-5-9-18(21)19(24)25/h2-4,7-8,10-11,16-18,22H,5-6,9,12-14,21H2,1H3,(H,24,25)/t16-,17-,18+,20+/m1/s1
InChIKey: FSDRAZMHPCMBOI-XSYGEPLQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@]1(C=C[C@H](C[C@@H]1C[N+]([O-])=O)NCCCC[C@H](N)C(O)=O)c2ccccc2
OpenEye OEToolkits 2.0.7CC1(C=CC(CC1C[N+](=O)[O-])NCCCCC(C(=O)O)N)c2ccccc2
OpenEye OEToolkits 2.0.7C[C@]1(C=C[C@H](C[C@@H]1C[N+](=O)[O-])NCCCC[C@@H](C(=O)O)N)c2ccccc2
CACTVS 3.385C[C]1(C=C[CH](C[CH]1C[N+]([O-])=O)NCCCC[CH](N)C(O)=O)c2ccccc2
Name:(2S)-2-azanyl-6-[[(1S,4R,5S)-4-methyl-5-(nitromethyl)-4-phenyl-cyclohex-2-en-1-yl]amino]hexanoic acid
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).