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BioLiP

PDB CCD ID: 8VM
Number of entries in BioLiP: 1
Chemical formula: C25 H35 N5 O3 S
InChI: InChI=1S/C25H35N5O3S/c1-8-25(9-2,17-10-11-18(15(3)12-17)33-14-19(31)24(5,6)7)20-13-16(4)21(34-20)22(32)26-23-27-29-30-28-23/h10-13,19,31H,8-9,14H2,1-7H3,(H2,26,27,28,29,30,32)/t19-/m1/s1
InChIKey: XZOVDHKWBOZRPS-LJQANCHMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(c2c(cc(C(c1ccc(c(c1)C)OCC(C(C)(C)C)O)(CC)CC)s2)C)(Nc3nnnn3)=O
CACTVS 3.385CCC(CC)(c1sc(c(C)c1)C(=O)Nc2[nH]nnn2)c3ccc(OC[C@@H](O)C(C)(C)C)c(C)c3
CACTVS 3.385CCC(CC)(c1sc(c(C)c1)C(=O)Nc2[nH]nnn2)c3ccc(OC[CH](O)C(C)(C)C)c(C)c3
OpenEye OEToolkits 2.0.6CCC(CC)(c1ccc(c(c1)C)OCC(C(C)(C)C)O)c2cc(c(s2)C(=O)Nc3[nH]nnn3)C
OpenEye OEToolkits 2.0.6CCC(CC)(c1ccc(c(c1)C)OC[C@H](C(C)(C)C)O)c2cc(c(s2)C(=O)Nc3[nH]nnn3)C
Name:5-(3-{4-[(2S)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl}pentan-3-yl)-3-methyl-N-(1H-tetrazol-5-yl)thiophene-2-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)(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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