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BioLiP

PDB CCD ID: EXS
Number of entries in BioLiP: 2
Chemical formula: C15 H21 N3 O4
InChI: InChI=1S/C15H21N3O4/c1-15(2,8-19)13(21)14(22)16-7-6-11-17-9-4-3-5-10(20)12(9)18-11/h3-5,13,19-21H,6-8H2,1-2H3,(H,16,22)(H,17,18)/t13-/m0/s1
InChIKey: SKIDJNQZVCDYIE-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(CO)[CH](O)C(=O)NCCc1[nH]c2c(O)cccc2n1
OpenEye OEToolkits 2.0.6CC(C)(CO)C(C(=O)NCCc1[nH]c2c(n1)cccc2O)O
OpenEye OEToolkits 2.0.6CC(C)(CO)[C@H](C(=O)NCCc1[nH]c2c(n1)cccc2O)O
CACTVS 3.385CC(C)(CO)[C@@H](O)C(=O)NCCc1[nH]c2c(O)cccc2n1
ACDLabs 12.01c2(nc1c(cccc1O)n2)CCNC(=O)C(C(C)(C)CO)O
Name:(2R)-2,4-dihydroxy-N-[2-(7-hydroxy-1H-benzimidazol-2-yl)ethyl]-3,3-dimethylbutanamide
ChEMBL: CHEMBL4077924
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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