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BioLiP

PDB CCD ID: YVH
Number of entries in BioLiP: 1
Chemical formula: C25 H26 F N5 O6 S
InChI: InChI=1S/C25H26FN5O6S/c1-13(31-12-25(37-24(31)34)10-30(11-25)23(27)28)16-4-3-5-17-19(21(22(32)33)29-20(16)17)14-6-7-15(18(26)8-14)9-38(2,35)36/h3-8,13,29H,9-12H2,1-2H3,(H3,27,28)(H,32,33)/t13-/m0/s1
InChIKey: OACISRKPCCFFSQ-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(/N)\N1CC2(C1)CN(C(=O)O2)[C@@H](C)c3cccc4c3[nH]c(c4c5ccc(c(c5)F)CS(=O)(=O)C)C(=O)O
CACTVS 3.385C[CH](N1CC2(CN(C2)C(N)=N)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2c3ccc(c(c3)F)CS(=O)(=O)C)C(=O)O)N4CC5(CN(C5)C(=N)N)OC4=O
CACTVS 3.385C[C@H](N1CC2(CN(C2)C(N)=N)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc(C[S](C)(=O)=O)c(F)c5
Name:7-[(1~{S})-1-(2-carbamimidoyl-6-oxidanylidene-5-oxa-2,7-diazaspiro[3.4]octan-7-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)(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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