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BioLiP Library

PDB CCD ID: B9U
Number of entries in BioLiP: 1
Chemical formula: C16 H22 N2 O3
InChI: InChI=1S/C16H22N2O3/c1-10(2)15(20)16(21)18-12(9-19)7-11-8-17-14-6-4-3-5-13(11)14/h3-6,8,10,12,15,17,19-20H,7,9H2,1-2H3,(H,18,21)/t12-,15-/m0/s1
InChIKey: DXJFYGFPQOYURY-WFASDCNBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CO)O
CACTVS 3.385CC(C)[CH](O)C(=O)N[CH](CO)Cc1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)NC(Cc1c[nH]c2c1cccc2)CO)O
ACDLabs 12.01c1cccc2c1c(cn2)CC(NC(C(O)C(C)C)=O)CO
CACTVS 3.385CC(C)[C@H](O)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12
Name:(2S)-2-hydroxy-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-methylbutanamide
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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