BioLiP

PDB

BioLiP

PDB CCD ID:

684

Number of entries in BioLiP:

Chemical formula:

C25 H23 N7 O3

InChI:

InChI=1S/C25H23N7O3/c26-23-22-24(31-25(27)30-23)28-13-17(29-22)14-32-19-5-2-1-4-15(19)7-8-16-12-18(9-10-20(16)32)35-11-3-6-21(33)34/h1-2,4-5,7-10,12-13H,3,6,11,14H2,(H,33,34)(H4,26,27,28,30,31)

InChIKey:

ORMJWSHZQMNLEH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1ccc2c(c1)C=Cc3cc(ccc3N2Cc4cnc5c(n4)c(nc(n5)N)N)OCCCC(=O)O
ACDLabs 12.01	O=C(O)CCCOc3cc2C=Cc1c(cccc1)N(c2cc3)Cc4nc5c(nc4)nc(nc5N)N
CACTVS 3.370	Nc1nc(N)c2nc(CN3c4ccccc4C=Cc5cc(OCCCC(O)=O)ccc35)cnc2n1

Name:

4-({5-[(2,4-diaminopteridin-6-yl)methyl]-5H-dibenzo[b,f]azepin-2-yl}oxy)butanoic acid;
PT684

ChEMBL:

CHEMBL430821

ZINC:

ZINC000003820328

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).