BioLiP

PDB

BioLiP

PDB CCD ID:

BW6

Number of entries in BioLiP:

Chemical formula:

C17 H19 N3 O

InChI:

InChI=1S/C17H19N3O/c1-11-17(21)19(2)15-8-5-12(14-4-3-9-18-14)10-16(15)20(11)13-6-7-13/h3-5,8-11,13,18H,6-7H2,1-2H3/t11-/m1/s1

InChIKey:

ZSPWREXVPNMKQP-LLVKDONJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4[nH]ccc4
CACTVS 3.385	C[C@H]1N(C2CC2)c3cc(ccc3N(C)C1=O)c4[nH]ccc4
OpenEye OEToolkits 2.0.6	CC1C(=O)N(c2ccc(cc2N1C3CC3)c4ccc[nH]4)C
OpenEye OEToolkits 2.0.6	C[C@@H]1C(=O)N(c2ccc(cc2N1C3CC3)c4ccc[nH]4)C

Name:

(3~{R})-4-cyclopropyl-1,3-dimethyl-6-(1~{H}-pyrrol-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).