BioLiP

PDB

BioLiP

PDB CCD ID:

O19

Number of entries in BioLiP:

Chemical formula:

C25 H28 N6 O2

InChI:

InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m1/s1

InChIKey:

ISOCDPQFIXDIMS-HSZRJFAPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2)[CH]5CCCN5
CACTVS 3.385	O=C(Nc1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2)[C@H]5CCCN5
ACDLabs 12.01	O=C(Nc1ccc(cc1)c2nc(ncc2)Nc4ccc(N3CCOCC3)cc4)C5NCCC5
OpenEye OEToolkits 1.9.2	c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)NC(=O)C5CCCN5
OpenEye OEToolkits 1.9.2	c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)N4CCOCC4)NC(=O)[C@H]5CCCN5

Name:

(2R)-N-[4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide

ChEMBL:

CHEMBL2208034

ZINC:

ZINC000095560529

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).