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BioLiP

PDB CCD ID: 7Z7
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N5 O4
InChI: InChI=1S/C20H19N5O4/c26-11-18(27)19(28)22-8-12-2-1-3-14(6-12)25-20(29)15(10-23-25)17-7-13-9-21-5-4-16(13)24-17/h1-7,9-10,18,24,26-27,29H,8,11H2,(H,22,28)/t18-/m0/s1
InChIKey: RWODSWBBNXCAKK-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)CNC(=O)[C@H](CO)O
CACTVS 3.385OC[CH](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3
OpenEye OEToolkits 2.0.6c1cc(cc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)CNC(=O)C(CO)O
CACTVS 3.385OC[C@H](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3
Name:(2S)-2,3-dihydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide
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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