BioLiP

PDB

BioLiP

PDB CCD ID:

8CE

Number of entries in BioLiP:

Chemical formula:

C21 H25 N3 O3

InChI:

InChI=1S/C21H25N3O3/c1-13-14(2)24-10-9-16-18(21(24)22-13)23-17(15-7-5-4-6-8-15)19(25)20(16)27-12-11-26-3/h4-10,17,19-20,23,25H,11-12H2,1-3H3/t17-,19-,20-/m1/s1

InChIKey:

PWILYDZRJORZDR-MISYRCLQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(n2ccc3c(c2n1)N[C@@H]([C@H]([C@@H]3OCCOC)O)c4ccccc4)C
CACTVS 3.385	COCCO[CH]1[CH](O)[CH](Nc2c1ccn3c(C)c(C)nc23)c4ccccc4
CACTVS 3.385	COCCO[C@H]1[C@H](O)[C@H](Nc2c1ccn3c(C)c(C)nc23)c4ccccc4
OpenEye OEToolkits 2.0.7	Cc1c(n2ccc3c(c2n1)NC(C(C3OCCOC)O)c4ccccc4)C

Name:

Soraprazan

ChEMBL:

CHEMBL2105502

DrugBank:

DB17856

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).