BioLiP

PDB

BioLiP

PDB CCD ID:

P4X

Number of entries in BioLiP:

Chemical formula:

C18 H21 N3 O3

InChI:

InChI=1S/C18H21N3O3/c1-11-14-5-4-12(17(23)10-22)6-15(14)16(9-20(2)18(11)24)13-7-19-21(3)8-13/h4-9,11,17,22-23H,10H2,1-3H3/t11-,17+/m1/s1

InChIKey:

CJVJSGBELMMESS-DIFFPNOSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC1c2ccc(cc2C(=CN(C1=O)C)c3cnn(c3)C)C(CO)O
CACTVS 3.385	C[CH]1C(=O)N(C)C=C(c2cnn(C)c2)c3cc(ccc13)[CH](O)CO
CACTVS 3.385	C[C@H]1C(=O)N(C)C=C(c2cnn(C)c2)c3cc(ccc13)[C@@H](O)CO
OpenEye OEToolkits 3.1.0.0	C[C@@H]1c2ccc(cc2C(=CN(C1=O)C)c3cnn(c3)C)[C@H](CO)O

Name:

(1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one

ChEMBL:

CHEMBL5219602

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).