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BioLiP

PDB CCD ID: YVC
Number of entries in BioLiP: 1
Chemical formula: C25 H27 F N4 O7 S
InChI: InChI=1S/C25H27FN4O7S/c1-13(30-11-16(37-25(30)34)10-28-20(31)9-27)17-4-3-5-18-21(23(24(32)33)29-22(17)18)14-6-7-15(19(26)8-14)12-38(2,35)36/h3-8,13,16,29H,9-12,27H2,1-2H3,(H,28,31)(H,32,33)/t13-,16-/m0/s1
InChIKey: JYIGXYMZIQXLDD-BBRMVZONSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H](N1C[C@H](CNC(=O)CN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CNC(=O)CN
CACTVS 3.385C[CH](N1C[CH](CNC(=O)CN)OC1=O)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC(OC4=O)CNC(=O)CN
Name:7-[(1~{S})-1-[5-[(2-azanylethanoylamino)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
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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