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BioLiP Library

PDB CCD ID: 9P0
Number of entries in BioLiP: 1
Chemical formula: C30 H34 N4 O8 S
InChI: InChI=1S/C30H34N4O8S/c1-17(35)34-13-5-8-25(34)27(37)31-23-14-42-30(41)21-7-4-6-20(18-9-11-19(12-10-18)29(39)40)22(21)15-43-16-24(32-26(23)36)28(38)33(2)3/h4,6-7,9-12,23-25H,5,8,13-16H2,1-3H3,(H,31,37)(H,32,36)(H,39,40)/t23-,24-,25+/m1/s1
InChIKey: RNGXYARCEQWNBD-SDHSZQHLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CCCC1C(=O)NC2COC(=O)c3cccc(c3CSCC(NC2=O)C(=O)N(C)C)c4ccc(cc4)C(=O)O
CACTVS 3.385CN(C)C(=O)[C@H]1CSCc2c(cccc2c3ccc(cc3)C(O)=O)C(=O)OC[C@@H](NC(=O)[C@@H]4CCCN4C(C)=O)C(=O)N1
OpenEye OEToolkits 2.0.7CC(=O)N1CCC[C@H]1C(=O)N[C@@H]2COC(=O)c3cccc(c3CSC[C@@H](NC2=O)C(=O)N(C)C)c4ccc(cc4)C(=O)O
CACTVS 3.385CN(C)C(=O)[CH]1CSCc2c(cccc2c3ccc(cc3)C(O)=O)C(=O)OC[CH](NC(=O)[CH]4CCCN4C(C)=O)C(=O)N1
Name:4-[(5S,8R)-5-(dimethylcarbamoyl)-8-[[(2S)-1-ethanoylpyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-trien-16-yl]benzoic acid
ChEMBL: CHEMBL5092602
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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