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BioLiP

PDB CCD ID: 2LQ
Number of entries in BioLiP: 1
Chemical formula: C18 H24 N2 O3
InChI: InChI=1S/C18H24N2O3/c19-16(18(22)23)12-13-8-10-15(11-9-13)20-17(21)14-6-4-2-1-3-5-7-14/h1-2,8-11,14,16H,3-7,12,19H2,(H,20,21)(H,22,23)/b2-1+/t14-,16-/m0/s1
InChIKey: NTVNNTNXRKFWIK-BJEUKDNBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH](Cc1ccc(NC(=O)[CH]2CCCC=CCC2)cc1)C(O)=O
OpenEye OEToolkits 1.9.2c1cc(ccc1CC(C(=O)O)N)NC(=O)C2CCCC=CCC2
CACTVS 3.385N[C@@H](Cc1ccc(NC(=O)[C@@H]2CCC\C=C\CC2)cc1)C(O)=O
ACDLabs 12.01O=C(O)C(N)Cc1ccc(cc1)NC(=O)C2CCC=CCCC2
OpenEye OEToolkits 1.9.2c1cc(ccc1C[C@@H](C(=O)O)N)NC(=O)[C@@H]2CCC/C=C/CC2
Name:4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine
ZINC: ZINC000103523871

Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).
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