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BioLiP

PDB CCD ID: 4BV
Number of entries in BioLiP: 1
Chemical formula: C24 H27 N5 O6 S
InChI: InChI=1S/C24H27N5O6S/c1-27-12-23(25-15-27)36(31,32)26-19-10-20-21(29(3)24(30)28(20)2)11-22(19)35-18-6-4-5-17(9-18)34-14-16-7-8-33-13-16/h4-6,9-12,15-16,26H,7-8,13-14H2,1-3H3/t16-/m0/s1
InChIKey: XUYARXQUNNANMN-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cn1cc(nc1)S(=O)(=O)Nc2cc3c(cc2Oc4cccc(c4)OC[C@H]5CCOC5)N(C(=O)N3C)C
ACDLabs 12.01O=S(=O)(c1ncn(c1)C)Nc4cc5c(cc4Oc3cc(OCC2CCOC2)ccc3)N(C(=O)N5C)C
OpenEye OEToolkits 1.9.2Cn1cc(nc1)S(=O)(=O)Nc2cc3c(cc2Oc4cccc(c4)OCC5CCOC5)N(C(=O)N3C)C
CACTVS 3.385Cn1cnc(c1)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2Oc4cccc(OC[CH]5CCOC5)c4
CACTVS 3.385Cn1cnc(c1)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2Oc4cccc(OC[C@H]5CCOC5)c4
Name:N-(1,3-dimethyl-2-oxo-6-{3-[(3S)-tetrahydrofuran-3-ylmethoxy]phenoxy}-2,3-dihydro-1H-benzimidazol-5-yl)-1-methyl-1H-imidazole-4-sulfonamide
ZINC: ZINC000263621239
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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