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BioLiP

PDB CCD ID: N1B
Number of entries in BioLiP: 4
Chemical formula: C16 H14 B9 N O4
InChI: InChI=1S/C16H14B9NO4/c1-8-10(7-13(27)30-3)11-6-9(29-2)4-5-12(11)26(8)14(28)16-15-17-19-18(16)22(16)20(15,16)21(15,17)23(17,19)24(18,19,22)25(20,21,22)23/h4-6H,7H2,1-3H3
InChIKey: FOWIJUKMQDHTEE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6B123B45B167B289B31B823B966B744B622C45C321C(=O)n1c(c(c2c1ccc(c2)OC)CC(=O)OC)C
OpenEye OEToolkits 1.7.6B123B45B167B289B31B823B966B744B622[C@@]45C321C(=O)n1c(c(c2c1ccc(c2)OC)CC(=O)OC)C
CACTVS 3.385COC(=O)Cc1c(C)n(C(=O)[C+]234[B-]56[B+]78[B-]9%10[C]2%11[B]9%12%13[B]7%10%14[B]58%15[B]36%16[B]%12%14%15[B]4%11%13%16)c%17ccc(OC)cc1%17
CACTVS 3.385COC(=O)Cc1c(C)n(C(=O)[C+]234[B-]56[B+]78[B-]9%10[C@@]2%11[B]9%12%13[B]7%10%14[B]58%15[B]36%16[B]%12%14%15[B]4%11%13%16)c%17ccc(OC)cc1%17
Name:(S)-7-{[5-methoxy-2-methyl-3-(methoxycarbonylmethyl)-1H-indolyl]carbonyl}-7,8-dicarba-nido-dodeca-hydroundecaborate
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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