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BioLiP

PDB CCD ID: UTX
Number of entries in BioLiP: 1
Chemical formula: C21 H29 B12 N6 O5 S
InChI: InChI=1S/C21H29B12N6O5S/c34-10-7-13-45(15-19(40)37-21(41)44-12-6-2-1-5-11-36-20-18(14-35)38(42)16-8-3-4-9-17(16)39(20)43)33-28-23-22-24(23,28)26(22)27(22)25(22,23)29(23,28,33)31(25,27,33)32(26,27,33)30(24,26,28)33/h3-4,8-9,18,20,36,42-43,45H,1-2,5-7,11-13,15H2,(H,37,40,41)/t18-,20+/m1/s1
InChIKey: XGCBKBJDCVTBSO-QUCCMNQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6B1234B567B189B212B33%10B454B656B787B911B232B4%105B7612S(CCC#N)CC(=O)NC(=O)OCCCCCCNC1C(N(c2ccccc2N1O)O)C#N
CACTVS 3.385ON1[C@H](NCCCCCCOC(=O)NC(=O)C[SH](CCC#N)[B]2345[B]678[B]9%10%11[B]%12%13%14[B]69%15[B]%12%16%17[B]%13%18%19[B]%10%14%20[B]27%11[B]3%18%20[B]4%16%19[B]58%15%17)[C@@H](C#N)N(O)c%21ccccc1%21
CACTVS 3.385ON1[CH](NCCCCCCOC(=O)NC(=O)C[SH](CCC#N)[B]2345[B]678[B]9%10%11[B]%12%13%14[B]69%15[B]%12%16%17[B]%13%18%19[B]%10%14%20[B]27%11[B]3%18%20[B]4%16%19[B]58%15%17)[CH](C#N)N(O)c%21ccccc1%21
Name:2-cyano-3-((6-(((2-((2-cyanoethyl)(borocaptate-10B)sulfonio)acetyl)carbamoyl)oxy)hexyl)amino)quinoxaline 1,4-dioxide;
UTX-97
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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