BioLiP

PDB

BioLiP

PDB CCD ID:

P05

Number of entries in BioLiP:

Chemical formula:

C20 H24 N4 O2

InChI:

InChI=1S/C20H24N4O2/c21-17(13-15-5-2-1-3-6-15)20(26)24-12-4-7-18(24)19(25)23-14-16-8-10-22-11-9-16/h1-3,5-6,8-11,17-18H,4,7,12-14,21H2,(H,23,25)/t17-,18+/m1/s1

InChIKey:

NYODECMUQISAKD-MSOLQXFVSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccncc3
OpenEye OEToolkits 1.7.2	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccncc3)N
OpenEye OEToolkits 1.7.2	c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccncc3)N
CACTVS 3.370	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccncc3
ACDLabs 12.01	O=C(NCc1ccncc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3

Name:

D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide

ZINC:

ZINC000095920844

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).