BioLiP

PDB

BioLiP

PDB CCD ID:

I7R

Number of entries in BioLiP:

Chemical formula:

C22 H32 N6 O3

InChI:

InChI=1S/C22H32N6O3/c1-25-6-12-28(13-7-25)22(23)18-4-2-17(3-5-18)20-14-19(31-24-20)15-26-8-10-27(11-9-26)16-21(29)30/h2-5,19,23H,6-16H2,1H3,(H,29,30)/b23-22+/t19-/m0/s1

InChIKey:

LKQJVTBJCLEORX-CWJYSFMFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NO[C@H](CN4CCN(CC4)CC(O)=O)C3
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NOC(C3)CN4CCN(CC4)CC(=O)O
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1ccc(cc1)C2=NO[C@@H](C2)CN3CCN(CC3)CC(=O)O)/N4CCN(CC4)C
CACTVS 3.385	CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NO[CH](CN4CCN(CC4)CC(O)=O)C3
ACDLabs 12.01	O=C(O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N1CCN(C)CC1

Name:

(4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic 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).