BioLiP

PDB

BioLiP

PDB CCD ID:

14A

Number of entries in BioLiP:

Chemical formula:

C19 H27 Cl N4 O3

InChI:

InChI=1S/C19H27ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16H,1,3-10H2,(H4,21,22,23)

InChIKey:

XWIUMAPBZWNFNV-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(N(C\C=C)C1CCCC1)c2cc(OCCCONC(=[N@H])N)cc(Cl)c2
OpenEye OEToolkits 1.5.0	C=CCN(C1CCCC1)C(=O)c2cc(cc(c2)Cl)OCCCONC(=N)N
CACTVS 3.341	NC(=N)NOCCCOc1cc(Cl)cc(c1)C(=O)N(CC=C)C2CCCC2

Name:

N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE

ChEMBL:

CHEMBL123440

DrugBank:

DB06859

ZINC:

ZINC000032304132

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).