BioLiP

PDB

BioLiP

PDB CCD ID:

DVP

Number of entries in BioLiP:

Chemical formula:

C21 H24 N8 O3

InChI:

InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)

InChIKey:

NYNAFINLHQEHKU-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)NCc3cnc4c(n3)c(nc(n4)N)N
CACTVS 3.341	COC(=O)C1CCN(CC1)C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2
ACDLabs 10.04	O=C(c3ccc(NCc1nc2c(nc1)nc(nc2N)N)cc3)N4CCC(C(=O)OC)CC4

Name:

METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE;
1-{4-[(2,4-DIAMINO-PTERIDIN-6-YLMETHYL)-AMINO]-BENZOYL}-PIPERIDINE-4-CARBOXYLIC ACID METHYL ESTER

ChEMBL:

CHEMBL1232399

DrugBank:

DB07689

ZINC:

ZINC000053683152

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).