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BioLiP

PDB CCD ID: V3X
Number of entries in BioLiP: 1
Chemical formula: C16 H21 F N2 O2 S
InChI: InChI=1S/C16H21FN2O2S/c1-9(2)15(22)16(21)19-11(8-20)6-10-7-18-13-5-3-4-12(17)14(10)13/h3-5,7,9,11,15,18,20,22H,6,8H2,1-2H3,(H,19,21)/t11-,15-/m0/s1
InChIKey: KKPTZRIROSBPNX-NHYWBVRUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[CH](S)C(=O)N[CH](CO)Cc1c[nH]c2cccc(F)c12
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1c(ccc2)F)CO)S
CACTVS 3.385CC(C)[C@H](S)C(=O)N[C@H](CO)Cc1c[nH]c2cccc(F)c12
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)NC(Cc1c[nH]c2c1c(ccc2)F)CO)S
Name:(2~{S})-~{N}-[(2~{S})-1-(4-fluoranyl-1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-sulfanyl-butanamide
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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