BioLiP

PDB

BioLiP

PDB CCD ID:

V19

Number of entries in BioLiP:

Chemical formula:

C21 H19 Br N2 O5

InChI:

InChI=1S/C21H19BrN2O5/c22-14-7-5-13(6-8-14)19-15-3-1-2-4-16(15)21(27)24(23-19)12-29-17-9-10-28-18(11-25)20(17)26/h1-10,17-18,20,25-26H,11-12H2/t17-,18-,20-/m1/s1

InChIKey:

NMCPEIVYVRUQEU-QWFCFKBJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH]1OC=C[CH](OCN2N=C(c3ccc(Br)cc3)c4ccccc4C2=O)[CH]1O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=NN(C2=O)CO[C@@H]3C=CO[C@@H]([C@@H]3O)CO)c4ccc(cc4)Br
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)C(=NN(C2=O)COC3C=COC(C3O)CO)c4ccc(cc4)Br
CACTVS 3.385	OC[C@H]1OC=C[C@@H](OCN2N=C(c3ccc(Br)cc3)c4ccccc4C2=O)[C@H]1O

Name:

4-(4-bromophenyl)-2-[[(2~{R},3~{R},4~{R})-2-(hydroxymethyl)-3-oxidanyl-3,4-dihydro-2~{H}-pyran-4-yl]oxymethyl]phthalazin-1-one

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).