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BioLiP Library

PDB CCD ID: 8IX
Number of entries in BioLiP: 1
Chemical formula: C22 H29 N O3
InChI: InChI=1S/C22H29NO3/c1-20-9-16-10-21(2,12-20)14-22(11-16,13-20)19(26)23-17(18(24)25)8-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,23,26)(H,24,25)/t16-,17-,20+,21-,22-/m1/s1
InChIKey: QSBRCNGPJBWGLQ-LQDXOGNASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC12CC3CC(C1)(CC(C3)(C2)C(=O)NC(Cc4ccccc4)C(=O)O)C
CACTVS 3.385C[C]12CC3C[C](C)(C1)CC(C3)(C2)C(=O)N[CH](Cc4ccccc4)C(O)=O
ACDLabs 12.01O=C(O)C(Cc1ccccc1)NC(=O)C12CC3(C)CC(CC(C)(C1)C3)C2
CACTVS 3.385C[C@@]12CC3C[C@@](C)(C1)CC(C3)(C2)C(=O)N[C@H](Cc4ccccc4)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@]12CC3C[C@@](C1)(CC(C3)(C2)C(=O)N[C@H](Cc4ccccc4)C(=O)O)C
Name:N-[(1r,3R,5S,7R)-3,5-dimethyltricyclo[3.3.1.1~3,7~]decane-1-carbonyl]-D-phenylalanine
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)(download the PDF file).
  • 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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