BioLiP

PDB

BioLiP

PDB CCD ID:

A1L6Y

Number of entries in BioLiP:

Chemical formula:

C22 H28 N4 O4

InChI:

InChI=1S/C22H28N4O4/c23-22(24)25-13-7-12-19(21(28)29)26-20(27)15-30-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15H2,(H,26,27)(H,28,29)(H4,23,24,25)/t19-/m0/s1

InChIKey:

RRKKJYBCPXAJAO-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(COCC(=O)NC(CCCN=C(N)N)C(=O)O)c2ccccc2
CACTVS 3.385	NC(N)=NCCC[C@H](NC(=O)COCC(c1ccccc1)c2ccccc2)C(O)=O
CACTVS 3.385	NC(N)=NCCC[CH](NC(=O)COCC(c1ccccc1)c2ccccc2)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(COCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2ccccc2

Name:

(2S)-5-[bis(azanyl)methylideneamino]-2-[2-(2,2-diphenylethoxy)ethanoylamino]pentanoic acid;
SB290157

ChEMBL:

CHEMBL389348

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).