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BioLiP

PDB CCD ID: WT1
Number of entries in BioLiP: 2
Chemical formula: C29 H40 N4 O5
InChI: InChI=1S/C29H40N4O5/c1-10-12-20(11-2)38-23-14-13-19(29(4,5)6)15-21(23)30-28(34)27-18(3)33(32-31-27)22-16-25(36-8)26(37-9)17-24(22)35-7/h13-17,20H,10-12H2,1-9H3,(H,30,34)/t20-/m0/s1
InChIKey: YFTNXUROGXJXND-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(OC)c(cc3OC)OC)c2C)c(OC(CC)CCC)cc1
OpenEye OEToolkits 2.0.7CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)OC)C)C(C)(C)C
CACTVS 3.385CCC[C@H](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)c(OC)cc3OC)C(C)(C)C
OpenEye OEToolkits 2.0.7CCCC(CC)Oc1ccc(cc1NC(=O)c2c(n(nn2)c3cc(c(cc3OC)OC)OC)C)C(C)(C)C
CACTVS 3.385CCC[CH](CC)Oc1ccc(cc1NC(=O)c2nnn(c2C)c3cc(OC)c(OC)cc3OC)C(C)(C)C
Name:(1P)-N-(5-tert-butyl-2-{[(3S)-hexan-3-yl]oxy}phenyl)-5-methyl-1-(2,4,5-trimethoxyphenyl)-1H-1,2,3-triazole-4-carboxamide
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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