BioLiP

PDB

BioLiP

PDB CCD ID:

OPK

Number of entries in BioLiP:

Chemical formula:

C19 H28 N4 O7

InChI:

InChI=1S/C19H28N4O7/c1-12(2)16(18(25)26)22-17(24)15(20)5-3-4-10-21-19(27)30-11-13-6-8-14(9-7-13)23(28)29/h6-9,12,15-16H,3-5,10-11,20H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)/t15-,16-/m0/s1

InChIKey:

TZRRFQDYTMZNQR-HOTGVXAUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(O)=O
CACTVS 3.385	CC(C)[CH](NC(=O)[CH](N)CCCCNC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)C(C(=O)O)NC(=O)C(CCCCNC(=O)OCc1ccc(cc1)[N+](=O)[O-])N
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)OCc1ccc(cc1)[N+](=O)[O-])N

Name:

(2~{S})-2-[[(2~{S})-2-azanyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]amino]-3-methyl-butanoic acid

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).