BioLiP

PDB

BioLiP

PDB CCD ID:

DE4

Number of entries in BioLiP:

Chemical formula:

C18 H21 N3 O3

InChI:

InChI=1S/C18H21N3O3/c22-13-15-6-7-16(10-18(15)21(23)24)19-17-8-9-20(12-17)11-14-4-2-1-3-5-14/h1-7,10,17,19,22H,8-9,11-13H2/t17-/m1/s1

InChIKey:

BWQQLSMUSJPPCM-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CN2CC[C@H](C2)Nc3ccc(c(c3)[N+](=O)[O-])CO
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CN2CCC(C2)Nc3ccc(c(c3)[N+](=O)[O-])CO
CACTVS 3.385	OCc1ccc(N[C@@H]2CCN(C2)Cc3ccccc3)cc1[N+]([O-])=O
CACTVS 3.385	OCc1ccc(N[CH]2CCN(C2)Cc3ccccc3)cc1[N+]([O-])=O
ACDLabs 12.01	[O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccccc2)C1

Name:

(4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol

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).