BioLiP

PDB

BioLiP

PDB CCD ID:

BG0

Number of entries in BioLiP:

Chemical formula:

C18 H17 Br N4 O3

InChI:

InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1

InChIKey:

JXONINOYTKKXQQ-CQSZACIVSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc3cc(C1C(=C(N)Oc2c(N)c(N)ccc12)C#N)cc(c3OC)Br
OpenEye OEToolkits 2.0.6	COc1cc(cc(c1OC)Br)C2c3ccc(c(c3OC(=C2C#N)N)N)N
CACTVS 3.385	COc1cc(cc(Br)c1OC)[CH]2c3ccc(N)c(N)c3OC(=C2C#N)N
CACTVS 3.385	COc1cc(cc(Br)c1OC)[C@@H]2c3ccc(N)c(N)c3OC(=C2C#N)N
OpenEye OEToolkits 2.0.6	COc1cc(cc(c1OC)Br)[C@@H]2c3ccc(c(c3OC(=C2C#N)N)N)N

Name:

(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile

ChEMBL:

CHEMBL2103852

DrugBank:

DB12925

ZINC:

ZINC000038153934

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).