BioLiP

PDB

BioLiP

PDB CCD ID:

I2H

Number of entries in BioLiP:

Chemical formula:

C19 H22 N4 O3

InChI:

InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m1/s1

InChIKey:

HWJPWWYTGBZDEG-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(Cc2cnc(N)nc2N)c3C=C[CH](Oc3c1OC)C4CC4
ACDLabs 12.01	n1cc(c(nc1N)N)Cc3cc(OC)c(OC)c2OC(C=Cc23)C4CC4
OpenEye OEToolkits 1.7.6	COc1cc(c2c(c1OC)OC(C=C2)C3CC3)Cc4cnc(nc4N)N
OpenEye OEToolkits 1.7.6	COc1cc(c2c(c1OC)O[C@H](C=C2)C3CC3)Cc4cnc(nc4N)N
CACTVS 3.385	COc1cc(Cc2cnc(N)nc2N)c3C=C[C@@H](Oc3c1OC)C4CC4

Name:

5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine

ChEMBL:

CHEMBL1673303

DrugBank:

DB07938

ZINC:

ZINC000001486728

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).