BioLiP

PDB

BioLiP

PDB CCD ID:

EVK

Number of entries in BioLiP:

Chemical formula:

C21 H22 Cl2 N4 O2

InChI:

InChI=1S/C21H22Cl2N4O2/c1-12(2)26-20-8-16(17(23)10-25-20)14-7-18(24-9-14)21(29)27-19(11-28)13-4-3-5-15(22)6-13/h3-10,12,19,24,28H,11H2,1-2H3,(H,25,26)(H,27,29)/t19-/m1/s1

InChIKey:

KSERXGMCDHOLSS-LJQANCHMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)Nc1cc(c(cn1)Cl)c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl
CACTVS 3.385	CC(C)Nc1cc(c(Cl)cn1)c2c[nH]c(c2)C(=O)N[C@H](CO)c3cccc(Cl)c3
OpenEye OEToolkits 2.0.6	CC(C)Nc1cc(c(cn1)Cl)c2cc([nH]c2)C(=O)NC(CO)c3cccc(c3)Cl
CACTVS 3.385	CC(C)Nc1cc(c(Cl)cn1)c2c[nH]c(c2)C(=O)N[CH](CO)c3cccc(Cl)c3

Name:

4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide

ChEMBL:

CHEMBL3590106

DrugBank:

DB13930

ZINC:

ZINC000034642570

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).