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BioLiP Library

PDB CCD ID: WU6
Number of entries in BioLiP: 4
Chemical formula: C26 H32 N4 O6
InChI: InChI=1S/C26H32N4O6/c1-7-9-18(8-2)36-22-12-10-17(26(32)35-6)14-20(22)27-25(31)24-16(3)30(29-28-24)21-15-19(33-4)11-13-23(21)34-5/h10-15,18H,7-9H2,1-6H3,(H,27,31)/t18-/m0/s1
InChIKey: BBIKGMAYADRVGI-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(=O)OC
CACTVS 3.385CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)ccc3OC)C(=O)OC
OpenEye OEToolkits 2.0.7CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(=O)OC
ACDLabs 12.01O=C(OC)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC)c2C)c(OC(CC)CCC)cc1
OpenEye OEToolkits 2.0.7CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(ccc3OC)OC)C)C(=O)OC
Name:methyl 3-{[(1P)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]amino}-4-{[(3S)-hexan-3-yl]oxy}benzoate
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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