BioLiP

PDB

BioLiP

PDB CCD ID:

A1EH7

Number of entries in BioLiP:

Chemical formula:

C27 H28 Cl F N4 O5

InChI:

InChI=1S/C27H28ClFN4O5/c28-19-8-6-18(7-9-19)17-33-23-24-30-26(33)38-20-10-11-21(29)22(16-20)37-15-4-2-1-3-12-31(24)27(36)32(25(23)35)13-5-14-34/h6-11,16,34H,1-5,12-15,17H2

InChIKey:

IKZSODIUDUBEIW-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCCCN1C(=O)[N]2CCCCCCOc3cc(Oc4nc2c(n4Cc5ccc(Cl)cc5)C1=O)ccc3F
CACTVS 3.385	OCCCN1C(=O)[N@]2CCCCCCOc3cc(Oc4nc2c(n4Cc5ccc(Cl)cc5)C1=O)ccc3F
OpenEye OEToolkits 2.0.7	c1cc(ccc1Cn2c3c4nc2Oc5ccc(c(c5)OCCCCCCN4C(=O)N(C3=O)CCCO)F)Cl

Name:

(E)-1-(4-chlorobenzyl)-3-fluoro-1-(3-hydroxypropyl)-1,1,1,1-tetrahydro-1H-2,4-dioxa-1(8,3)-purina-3(1,3)-benzenacyclodecaphane-1,1-dione

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).