BioLiP

PDB

BioLiP

PDB CCD ID:

X3L

Number of entries in BioLiP:

Chemical formula:

C22 H27 N7 O

InChI:

InChI=1S/C22H27N7O/c1-12(2)29-15(5)21(30)28(6)18-8-7-16(11-19(18)29)24-22-23-10-9-17(25-22)20-13(3)26-27-14(20)4/h7-12,15H,1-6H3,(H,26,27)(H,23,24,25)/t15-/m1/s1

InChIKey:

QXGVEYHHHIIWTF-OAHLLOKOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(n[nH]1)C)c2ccnc(n2)Nc3ccc4c(c3)N(C(C(=O)N4C)C)C(C)C
OpenEye OEToolkits 2.0.7	Cc1c(c(n[nH]1)C)c2ccnc(n2)Nc3ccc4c(c3)N([C@@H](C(=O)N4C)C)C(C)C
CACTVS 3.385	CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4c(C)[nH]nc4C)cc12
CACTVS 3.385	CC(C)N1[C@H](C)C(=O)N(C)c2ccc(Nc3nccc(n3)c4c(C)[nH]nc4C)cc12

Name:

(3~{R})-6-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one

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).