BioLiP

PDB

BioLiP

PDB CCD ID:

NOW

Number of entries in BioLiP:

Chemical formula:

C21 H29 N5 O2

InChI:

InChI=1S/C21H29N5O2/c1-14-7-6-8-15(11-14)12-16(19(27)23-10-9-22)24-20(28)17-13-18(21(2,3)4)25-26(17)5/h6-9,11,13,16,22H,10,12H2,1-5H3,(H,23,27)(H,24,28)/b22-9+/t16-/m0/s1

InChIKey:

TVOGNNSPACVESK-QPCOYWRUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	[H]N=CCNC(=O)C(Cc1cccc(c1)C)NC(=O)c2cc(nn2C)C(C)(C)C
OpenEye OEToolkits 1.5.0	[H]/N=C\CNC(=O)[C@H](Cc1cccc(c1)C)NC(=O)c2cc(nn2C)C(C)(C)C
CACTVS 3.341	Cn1nc(cc1C(=O)N[C@@H](Cc2cccc(C)c2)C(=O)NCC=N)C(C)(C)C
CACTVS 3.341	Cn1nc(cc1C(=O)N[CH](Cc2cccc(C)c2)C(=O)NCC=N)C(C)(C)C
ACDLabs 10.04	O=C(c1cc(nn1C)C(C)(C)C)NC(C(=O)NCC=[N@H])Cc2cccc(c2)C

Name:

Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2Z)-2-iminoethyl]-3-methyl-L-phenylalaninamide

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).