BioLiP

PDB

BioLiP

PDB CCD ID:

A1D84

Number of entries in BioLiP:

Chemical formula:

C24 H27 N5 O2

InChI:

InChI=1S/C24H27N5O2/c1-13-3-4-20(30)14(2)22(13)18-9-16(10-19(23(18)26)24(27)31)15-5-7-28-21(11-15)29-8-6-17(25)12-29/h3-5,7,9-11,17,30H,6,8,12,25-26H2,1-2H3,(H2,27,31)/t17-/m1/s1

InChIKey:

OVPMEUICXCKOJF-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccnc(c3)N4CCC(C4)N)C)O
CACTVS 3.385	Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc(c3)N4CC[CH](N)C4
CACTVS 3.385	Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc(c3)N4CC[C@@H](N)C4
OpenEye OEToolkits 2.0.7	Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccnc(c3)N4CC[C@H](C4)N)C)O

Name:

2-azanyl-5-[2-[(3~{R})-3-azanylpyrrolidin-1-yl]pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide

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).