BioLiP

PDB

BioLiP

PDB CCD ID:

A1BR4

Number of entries in BioLiP:

Chemical formula:

C19 H27 N3 O2

InChI:

InChI=1S/C19H27N3O2/c20-18(23)16-9-6-12-22(13-16)19(24)17(14-21-10-4-5-11-21)15-7-2-1-3-8-15/h1-3,7-8,16-17H,4-6,9-14H2,(H2,20,23)/t16-,17+/m0/s1

InChIKey:

NBHKSQZOSDYBJT-DLBZAZTESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C(CN2CCCC2)C(=O)N3CCCC(C3)C(=O)N
ACDLabs 14.52	O=C(C(CN1CCCC1)c1ccccc1)N1CCCC(C1)C(N)=O
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)[CH](CN2CCCC2)c3ccccc3
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)[C@H](CN2CCCC2)C(=O)N3CCC[C@@H](C3)C(=O)N
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H](CN2CCCC2)c3ccccc3

Name:

(3S)-1-[(2S)-2-phenyl-3-(pyrrolidin-1-yl)propanoyl]piperidine-3-carboxamide

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).