BioLiP

PDB

BioLiP

PDB CCD ID:

A1IJ6

Number of entries in BioLiP:

Chemical formula:

C14 H14 N4 O2

InChI:

InChI=1S/C14H14N4O2/c1-8(13(19)18-14(16)20)17-12-5-2-9(7-15)6-11(12)10-3-4-10/h6,8,10,17H,3-4H2,1H3,(H3,16,18,19,20)/t8-/m0/s1

InChIKey:

BZGASCWVHGFRKP-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](C(=O)NC(=O)N)NC1=C=C=C(C=C1C2CC2)C#N
OpenEye OEToolkits 2.0.7	CC(C(=O)NC(=O)N)NC1=C=C=C(C=C1C2CC2)C#N
CACTVS 3.385	C[C@H](Nc1ccc(cc1C2CC2)C#N)C(=O)NC(N)=O
CACTVS 3.385	C[CH](Nc1ccc(cc1C2CC2)C#N)C(=O)NC(N)=O

Name:

(2S)-N-aminocarbonyl-2-[(4-cyano-6-cyclopropyl-cyclohexa-1,2,3,5-tetraen-1-yl)amino]propanamide

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).