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BioLiP

PDB CCD ID: GBV
Number of entries in BioLiP: 1
Chemical formula: C20 H26 N2 O4 S3
InChI: InChI=1S/C20H26N2O4S3/c23-18(4-2-1-3-16-9-12-27-29-16)21-10-11-26-15-7-5-14(6-8-15)13-17-19(24)22-20(25)28-17/h5-8,16,28H,1-4,9-13H2,(H,21,23)(H,22,24,25)/t16-/m1/s1
InChIKey: XXBJESQNBILSML-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(COc1ccc(cc1)CC=2C(NC(=O)S=2)=O)NC(CCCCC3CCSS3)=O
CACTVS 3.385O=C(CCCC[C@@H]1CCSS1)NCCOc2ccc(CC3=[SH]C(=O)NC3=O)cc2
CACTVS 3.385O=C(CCCC[CH]1CCSS1)NCCOc2ccc(CC3=[SH]C(=O)NC3=O)cc2
OpenEye OEToolkits 2.0.6c1cc(ccc1CC2=SC(=O)NC2=O)OCCNC(=O)CCCCC3CCSS3
Name:N-(2-{4-[(2,4-dioxo-3,4-dihydro-2H-1lambda~4~,3-thiazol-5-yl)methyl]phenoxy}ethyl)-5-[(3R)-1,2-dithiolan-3-yl]pentanamide
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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