BioLiP

PDB

BioLiP

PDB CCD ID:

GD2

Number of entries in BioLiP:

Chemical formula:

C20 H22 N6 O3

InChI:

InChI=1S/C20H22N6O3/c1-4-6-13-10-29-16-9-12(18(21)27)8-14-17(16)26(13)20(22-14)23-19(28)15-7-11(3)24-25(15)5-2/h4,7-9,13H,1,5-6,10H2,2-3H3,(H2,21,27)(H,22,23,28)/t13-/m0/s1

InChIKey:

FUJSVEJZTWYXMY-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc4c3n2[C@H](CO4)CC=C)C(=O)N
OpenEye OEToolkits 2.0.7	CCn1c(cc(n1)C)C(=O)Nc2nc3cc(cc4c3n2C(CO4)CC=C)C(=O)N
CACTVS 3.385	CCn1nc(C)cc1C(=O)Nc2nc3cc(cc4OC[CH](CC=C)n2c34)C(N)=O
ACDLabs 12.01	Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(cc3OCC(CC=C)n1c32)C(N)=O
CACTVS 3.385	CCn1nc(C)cc1C(=O)Nc2nc3cc(cc4OC[C@H](CC=C)n2c34)C(N)=O

Name:

(3S,4S)-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-4-(prop-2-en-1-yl)-4,5-dihydroimidazo[1,5,4-de][1,4]benzoxazine-8-carboxamide

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).