BioLiP

PDB

BioLiP

PDB CCD ID:

A1JHM

Number of entries in BioLiP:

Chemical formula:

C19 H25 Cl N4 O3

InChI:

InChI=1S/C19H25ClN4O3/c1-19(2,11-25)23-17(26)12-7-13(20)9-15(8-12)22-18(27)16-6-5-14(21-16)10-24(3)4/h5-9,21,25H,10-11H2,1-4H3,(H,22,27)(H,23,26)

InChIKey:

ISSINQXJUZDLQL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)Cc1[nH]c(cc1)C(=O)Nc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO
OpenEye OEToolkits 2.0.7	CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)NC(=O)c2ccc([nH]2)CN(C)C

Name:

~{N}-[3-chloranyl-5-[(2-methyl-1-oxidanyl-propan-2-yl)carbamoyl]phenyl]-5-[(dimethylamino)methyl]-1~{H}-pyrrole-2-carboxamide

ChEMBL:

CHEMBL5604888

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).