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BioLiP

PDB CCD ID: L6I
Number of entries in BioLiP: 1
Chemical formula: C28 H30 N4 O6 S
InChI: InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)16-32-15-18(2)38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)/t18-,22+/m1/s1
InChIKey: ZDNGJXBUEQNFBQ-GCJKJVERSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN4C[C@@H](C)Oc5ccccc5[S]4(=O)=O)c3
OpenEye OEToolkits 1.7.6Cc1ccc(cc1CN2C[C@H](Oc3ccccc3S2(=O)=O)C)[C@H](CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C
CACTVS 3.385COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4C[CH](C)Oc5ccccc5[S]4(=O)=O)c3
OpenEye OEToolkits 1.7.6Cc1ccc(cc1CN2CC(Oc3ccccc3S2(=O)=O)C)C(CC(=O)O)c4cc5c(c(c4)OC)n(nn5)C
Name:(3S)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid
ChEMBL: CHEMBL3819587
ZINC: ZINC000584905599
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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