BioLiP

PDB

BioLiP

PDB CCD ID:

GJA

Number of entries in BioLiP:

Chemical formula:

C25 H24 N4 O4

InChI:

InChI=1S/C25H24N4O4/c1-2-23(30)27-17-14-15-29(16-17)22-13-12-21(24(26)31)25(28-22)33-20-10-8-19(9-11-20)32-18-6-4-3-5-7-18/h2-13,17H,1,14-16H2,(H2,26,31)(H,27,30)/t17-/m0/s1

InChIKey:

VMINNJIVIPLCSD-KRWDZBQOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C=CC(=O)NC1CCN(C1)c2ccc(c(n2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N
CACTVS 3.385	NC(=O)c1ccc(nc1Oc2ccc(Oc3ccccc3)cc2)N4CC[C@@H](C4)NC(=O)C=C
ACDLabs 12.01	c1(nc(ccc1C(N)=O)N2CC(NC([C@H]=C)=O)CC2)Oc4ccc(Oc3ccccc3)cc4
CACTVS 3.385	NC(=O)c1ccc(nc1Oc2ccc(Oc3ccccc3)cc2)N4CC[CH](C4)NC(=O)C=C
OpenEye OEToolkits 2.0.6	C=CC(=O)N[C@H]1CCN(C1)c2ccc(c(n2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N

Name:

6-[(3S)-3-(acryloylamino)pyrrolidin-1-yl]-2-(4-phenoxyphenoxy)pyridine-3-carboxamide

ChEMBL:

CHEMBL4241920

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).