BioLiP

PDB

BioLiP

PDB CCD ID:

YCL

Number of entries in BioLiP:

Chemical formula:

C15 H19 Cl N4 O4

InChI:

InChI=1S/C15H19ClN4O4/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24)/t11-/m0/s1

InChIKey:

VUCFCRGOVAAFJN-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	[H]/N=C(/CCl)\NCCC[C@@H](C(=O)N)NC(=O)c1ccccc1C(=O)O
OpenEye OEToolkits 1.7.2	c1ccc(c(c1)C(=O)NC(CCCNC(=N)CCl)C(=O)N)C(=O)O
CACTVS 3.370	NC(=O)[CH](CCCNC(=N)CCl)NC(=O)c1ccccc1C(O)=O
CACTVS 3.370	NC(=O)[C@H](CCCNC(=N)CCl)NC(=O)c1ccccc1C(O)=O
ACDLabs 12.01	ClCC(=[N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O

Name:

2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid;
o-Cl-amidine

ChEMBL:

CHEMBL1962360

ZINC:

ZINC000073242999

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).