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BioLiP

PDB CCD ID: W7E
Number of entries in BioLiP: 7
Chemical formula: C24 H26 N4 O7 S
InChI: InChI=1S/C24H26N4O7S/c1-14-27-19-7-4-16(13-20(19)36-14)28-21(29)8-9-25-24(34)26-10-11-35-17-5-2-15(3-6-17)12-18(22(30)31)23(32)33/h2-7,13,18H,8-12H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H2,25,26,34)
InChIKey: YPEMYPUMNYOIMU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1nc2ccc(cc2s1)NC(=O)CCNC(=O)NCCOc3ccc(cc3)CC(C(=O)O)C(=O)O
ACDLabs 12.01O=C(O)C(C(=O)O)Cc3ccc(OCCNC(=O)NCCC(=O)Nc1ccc2nc(sc2c1)C)cc3
CACTVS 3.385Cc1sc2cc(NC(=O)CCNC(=O)NCCOc3ccc(CC(C(O)=O)C(O)=O)cc3)ccc2n1
Name:2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid;
2-[[4-[2-[[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxo-propyl]carbamoylamino]ethoxy]phenyl]methyl]propanedioic acid
ChEMBL: CHEMBL2059008
ZINC: ZINC000084687867
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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