BioLiP

PDB

BioLiP

PDB CCD ID:

7YA

Number of entries in BioLiP:

Chemical formula:

C20 H19 N5 O3

InChI:

InChI=1S/C20H19N5O3/c1-12(26)19(27)22-9-13-3-2-4-15(7-13)25-20(28)16(11-23-25)18-8-14-10-21-6-5-17(14)24-18/h2-8,10-12,24,26,28H,9H2,1H3,(H,22,27)/t12-/m0/s1

InChIKey:

DDFTUZONFSKIPC-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H](C(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)O
CACTVS 3.385	C[C@H](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3
OpenEye OEToolkits 2.0.6	CC(C(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)O
CACTVS 3.385	C[CH](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3

Name:

(2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide

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).