BioLiP

PDB

BioLiP

PDB CCD ID:

AQD

Number of entries in BioLiP:

Chemical formula:

C21 H26 Cl N3 O2

InChI:

InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)/t14-,18-/m1/s1

InChIKey:

KRVOJOCLBAAKSJ-RDTXWAMCSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc1c(cc(c(c1)NC)Cl)C(=O)NC2CCN(C2C)Cc3ccccc3
CACTVS 3.385	CNc1cc(OC)c(cc1Cl)C(=O)N[CH]2CCN(Cc3ccccc3)[CH]2C
OpenEye OEToolkits 2.0.6	C[C@@H]1[C@@H](CCN1Cc2ccccc2)NC(=O)c3cc(c(cc3OC)NC)Cl
CACTVS 3.385	CNc1cc(OC)c(cc1Cl)C(=O)N[C@@H]2CCN(Cc3ccccc3)[C@@H]2C
OpenEye OEToolkits 2.0.6	CC1C(CCN1Cc2ccccc2)NC(=O)c3cc(c(cc3OC)NC)Cl

Name:

Nemonapride;
N-[(2R,3R)-1-benzyl-2-methylpyrrolidin-3-yl]-5-chloro-2-methoxy-4-(methylamino)benzamide

ZINC:

ZINC000000538069

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).