BioLiP

PDB

BioLiP

PDB CCD ID:

SX4

Number of entries in BioLiP:

Chemical formula:

C18 H18 Br Cl N2 O

InChI:

InChI=1S/C18H18BrClN2O/c19-13-7-8-17(21)15(11-13)18(23)22-9-3-5-14(22)10-12-4-1-2-6-16(12)20/h1-2,4,6-8,11,14H,3,5,9-10,21H2/t14-/m1/s1

InChIKey:

JEGGWFHNKPRKTO-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)CC2CCCN2C(=O)c3cc(ccc3N)Br)Cl
ACDLabs 10.04	O=C(c1cc(Br)ccc1N)N2CCCC2Cc3ccccc3Cl
OpenEye OEToolkits 1.5.0	c1ccc(c(c1)C[C@H]2CCCN2C(=O)c3cc(ccc3N)Br)Cl
CACTVS 3.341	Nc1ccc(Br)cc1C(=O)N2CCC[CH]2Cc3ccccc3Cl
CACTVS 3.341	Nc1ccc(Br)cc1C(=O)N2CCC[C@@H]2Cc3ccccc3Cl

Name:

4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline

DrugBank:

DB08580

ZINC:

ZINC000024978144

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).