BioLiP

PDB

BioLiP

PDB CCD ID:

4VF

Number of entries in BioLiP:

Chemical formula:

C24 H26 Cl N5 O3

InChI:

InChI=1S/C24H26ClN5O3/c25-18-3-1-2-16(12-18)22(15-31)30-9-8-29-14-17(13-21(29)23(30)32)20-4-7-26-24(28-20)27-19-5-10-33-11-6-19/h1-4,7,12-14,19,22,31H,5-6,8-11,15H2,(H,26,27,28)/t22-/m1/s1

InChIKey:

PJPXAFCTLKCTJP-JOCHJYFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH](N1CCn2cc(cc2C1=O)c3ccnc(NC4CCOCC4)n3)c5cccc(Cl)c5
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)Cl)[C@@H](CO)N2CCn3cc(cc3C2=O)c4ccnc(n4)NC5CCOCC5
CACTVS 3.385	OC[C@@H](N1CCn2cc(cc2C1=O)c3ccnc(NC4CCOCC4)n3)c5cccc(Cl)c5
OpenEye OEToolkits 1.9.2	c1cc(cc(c1)Cl)C(CO)N2CCn3cc(cc3C2=O)c4ccnc(n4)NC5CCOCC5
ACDLabs 12.01	c32n(CCN(C(CO)c1cc(ccc1)Cl)C2=O)cc(c3)c5nc(NC4CCOCC4)ncc5

Name:

2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-[2-(tetrahydro-2H-pyran-4-ylamino)pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one

ChEMBL:

CHEMBL3608591

ZINC:

ZINC000263620888

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).