BioLiP

PDB

BioLiP

PDB CCD ID:

K93

Number of entries in BioLiP:

Chemical formula:

C20 H24 Lu N5 O4

InChI:

InChI=1S/C20H25N5O4.Lu/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29;/h1-6,21H,7-14H2,(H,26,27)(H,28,29);/q;+1/p-1

InChIKey:

ZJNYWMGNALTZQP-UHFFFAOYSA-M

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cccc(CN2CCNCCN(CC2)Cc3cccc(n3)C(=O)O[Lu])n1
OpenEye OEToolkits 2.0.7	C1C[N]23CC[N]4([Lu]256([N]7=C(C3)C=CC=C7C(=O5)O)[N]8=C(C=CC=C8C4)C(=O)O6)CCN1

Name:

12-oxidanyl-9,11$l^{3}-dioxa-1$l^{4},19$l^{4},22,27$l^{4},28$l^{4}-pentaza-10$l^{6}-lutetaoctacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,28}.0^{17,27}]octacosa-3,5,7(28),11,13,15,17(27)-heptaen-8-one

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).