BioLiP

PDB

BioLiP

PDB CCD ID:

R41

Number of entries in BioLiP:

Chemical formula:

C18 H19 Cl N4 O2

InChI:

InChI=1S/C18H19ClN4O2/c19-13-7-12-8-15(18(24)23-5-3-21-4-6-23)25-17(12)14(10-13)11-1-2-22-16(20)9-11/h1-2,7,9-10,15,21H,3-6,8H2,(H2,20,22)/t15-/m1/s1

InChIKey:

JGHCITCCEQEXTL-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnc(cc1c2cc(cc3c2OC(C3)C(=O)N4CCNCC4)Cl)N
OpenEye OEToolkits 2.0.7	c1cnc(cc1c2cc(cc3c2O[C@H](C3)C(=O)N4CCNCC4)Cl)N
ACDLabs 12.01	c1(cc(ccn1)c2cc(cc3c2OC(C3)C(=O)N4CCNCC4)Cl)N
CACTVS 3.385	Nc1cc(ccn1)c2cc(Cl)cc3C[C@@H](Oc23)C(=O)N4CCNCC4
CACTVS 3.385	Nc1cc(ccn1)c2cc(Cl)cc3C[CH](Oc23)C(=O)N4CCNCC4

Name:

[(2R)-7-(2-aminopyridin-4-yl)-5-chloro-2,3-dihydro-1-benzofuran-2-yl](piperazin-1-yl)methanone

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).