BioLiP

PDB

BioLiP

PDB CCD ID:

2P6

Number of entries in BioLiP:

Chemical formula:

C20 H27 N3 O2

InChI:

InChI=1S/C20H27N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14-23(18)19(24)12-4-9-16-7-2-1-3-8-16/h1-3,7-8,15,17-18,21H,4-6,9-14H2/t17-,18-/m0/s1

InChIKey:

MAUJRADQMIFDJN-ROUUACIJSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(N1C(C#N)CCC1)C3N(C(=O)CCCc2ccccc2)CCC3
CACTVS 3.385	N=C[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)CCCc3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCCC(=O)N2CCCC2C(=O)N3CCCC3C=N
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CCCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C=N
CACTVS 3.385	N=C[CH]1CCCN1C(=O)[CH]2CCCN2C(=O)CCCc3ccccc3

Name:

(2S)-1-[1-(4-phenylbutanoyl)-L-prolyl]pyrrolidine-2-carbonitrile;
KYP-2047, bound form

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).