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BioLiP

PDB CCD ID: 7ZD
Number of entries in BioLiP: 1
Chemical formula: C26 H23 N5 O3
InChI: InChI=1S/C26H23N5O3/c32-24(12-17-5-2-1-3-6-17)25(33)28-14-18-7-4-8-20(11-18)31-26(34)21(16-29-31)23-13-19-15-27-10-9-22(19)30-23/h1-11,13,15-16,24,30,32,34H,12,14H2,(H,28,33)/t24-/m0/s1
InChIKey: DVKKUFFDFYCKKJ-DEOSSOPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(C(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cnccc5[nH]4)O)O
CACTVS 3.385O[CH](Cc1ccccc1)C(=O)NCc2cccc(c2)n3ncc(c3O)c4[nH]c5ccncc5c4
CACTVS 3.385O[C@@H](Cc1ccccc1)C(=O)NCc2cccc(c2)n3ncc(c3O)c4[nH]c5ccncc5c4
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@@H](C(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cnccc5[nH]4)O)O
Name:(2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylpropanamide
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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