SEQ2FUN

BioLiP

PDB CCD ID: 7YJ
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N5 O3
InChI: InChI=1S/C22H23N5O3/c1-13(2)20(28)21(29)24-10-14-4-3-5-16(8-14)27-22(30)17(12-25-27)19-9-15-11-23-7-6-18(15)26-19/h3-9,11-13,20,26,28,30H,10H2,1-2H3,(H,24,29)/t20-/m1/s1
InChIKey: HYHVHHKEOHYVCZ-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)O
OpenEye OEToolkits 2.0.6CC(C)[C@H](C(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)O
CACTVS 3.385CC(C)[CH](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3
CACTVS 3.385CC(C)[C@@H](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3
Name:(2R)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-methylbutanamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).