BioLiP

PDB

BioLiP

PDB CCD ID:

M6K

Number of entries in BioLiP:

Chemical formula:

C17 H23 N5 O3

InChI:

InChI=1S/C17H23N5O3/c18-17(19)13-3-1-12(2-4-13)15-9-14(25-20-15)10-21-5-7-22(8-6-21)11-16(23)24/h1-4,14H,5-11H2,(H3,18,19)(H,23,24)/t14-/m0/s1

InChIKey:

PVEFTZIPFNAHCU-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)c1ccc(cc1)C2=NO[CH](CN3CCN(CC3)CC(O)=O)C2
CACTVS 3.385	NC(=N)c1ccc(cc1)C2=NO[C@H](CN3CCN(CC3)CC(O)=O)C2
OpenEye OEToolkits 2.0.7	[H]/N=C(\c1ccc(cc1)C2=NO[C@@H](C2)CN3CCN(CC3)CC(=O)O)/N
ACDLabs 12.01	O=C(O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N
OpenEye OEToolkits 2.0.7	c1cc(ccc1C2=NOC(C2)CN3CCN(CC3)CC(=O)O)C(=N)N

Name:

(4-{[(5S)-3-(4-carbamimidoylphenyl)-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).