BioLiP

PDB

BioLiP

PDB CCD ID:

99P

Number of entries in BioLiP:

Chemical formula:

C20 H24 N4 O2

InChI:

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

InChIKey:

KNPSDIKTQZBRCN-MSOLQXFVSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cccnc3
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cccnc3)N
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cccnc3)N
ACDLabs 12.01	O=C(NCc1cccnc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
CACTVS 3.370	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cccnc3

Name:

D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide

ZINC:

ZINC000070077402

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).