BioLiP

PDB

BioLiP

PDB CCD ID:

Z3A

Number of entries in BioLiP:

Chemical formula:

C18 H20 N4 O3

InChI:

InChI=1S/C18H20N4O3/c1-11(24)15(10-23)21-17-14(18(19)25)8-20-22-9-13(7-16(17)22)12-5-3-2-4-6-12/h2-9,11,15,21,23-24H,10H2,1H3,(H2,19,25)/t11-,15-/m1/s1

InChIKey:

PRWQQLFMBINSAW-IAQYHMDHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH](O)[CH](CO)Nc1c2cc(cn2ncc1C(N)=O)c3ccccc3
CACTVS 3.385	C[C@@H](O)[C@@H](CO)Nc1c2cc(cn2ncc1C(N)=O)c3ccccc3
OpenEye OEToolkits 2.0.7	CC(C(CO)Nc1c2cc(cn2ncc1C(=O)N)c3ccccc3)O
ACDLabs 12.01	O=C(c1cnn2c(c1NC(CO)C(O)C)cc(c2)c3ccccc3)N
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H](CO)Nc1c2cc(cn2ncc1C(=O)N)c3ccccc3)O

Name:

4-{[(2R,3R)-1,3-dihydroxybutan-2-yl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide

ChEMBL:

CHEMBL4447360

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).