SEQ2FUN

BioLiP

PDB CCD ID: A1IHQ
Number of entries in BioLiP: 3
Chemical formula: C17 H17 B10 Cl N3 O2 S
InChI: InChI=1S/C17H17B10ClN3O2S/c28-11-3-1-2-10(6-11)7-12(14(33)31-15(9-29)4-5-15)30-13(32)8-34-27-22-17-16-18(17,22)20(16)21(16)19(16,17)23(17,22,27)25(19,21,27)26(20,21,27)24(18,20,22)27/h1-3,6,9,12,29H,4-5,7-8H2,(H,30,32)(H,31,33)/q+2/b29-9+/t12-/m0/s1
InChIKey: FGDVQLXUNPKISO-YLKBEVOASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C/C1(CC1)NC(=O)[C@H](Cc2cccc(c2)Cl)NC(=O)CSB3456B789B312B737B88%10B944B559B611B232[C+]783B4%105[C+]1923
OpenEye OEToolkits 2.0.7B1234B567B189B212B33%10B454(B656B433B%1011[C+]282B795[C+]6312)SCC(=O)NC(Cc1cccc(c1)Cl)C(=O)NC1(CC1)C=N
CACTVS 3.385Clc1cccc(C[C@H](NC(=O)CS[B]2345[B]678[B]9%10%11[B]6%12%13[B]27%14[B]%12%15%16[B]3%14%17[B]4%18%19[B]589[B]%10%18%20[C+]%11%13%15[C+]%16%17%19%20)C(=O)NC%21(CC%21)C=N)c1
CACTVS 3.385Clc1cccc(C[CH](NC(=O)CS[B]2345[B]678[B]9%10%11[B]6%12%13[B]27%14[B]%12%15%16[B]3%14%17[B]4%18%19[B]589[B]%10%18%20[C+]%11%13%15[C+]%16%17%19%20)C(=O)NC%21(CC%21)C=N)c1
Name:carborane inhibitor;
carborane inhibitor
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).