BioLiP

PDB

BioLiP

PDB CCD ID:

8L0

Number of entries in BioLiP:

Chemical formula:

C14 H20 Cl N3 O3

InChI:

InChI=1S/C14H20ClN3O3/c1-9(2)6-12(13(19)18-21)17-14(20)16-8-10-4-3-5-11(15)7-10/h3-5,7,9,12,21H,6,8H2,1-2H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1

InChIKey:

RWIGPNFZQZONOD-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)CC(C(=O)NO)NC(=O)NCc1cccc(c1)Cl
CACTVS 3.385	CC(C)C[C@H](NC(=O)NCc1cccc(Cl)c1)C(=O)NO
OpenEye OEToolkits 2.0.6	CC(C)C[C@@H](C(=O)NO)NC(=O)NCc1cccc(c1)Cl
CACTVS 3.385	CC(C)C[CH](NC(=O)NCc1cccc(Cl)c1)C(=O)NO

Name:

(2S)-2-[(3-chlorophenyl)methylcarbamoylamino]-4-methyl-N-oxidanyl-pentanamide

ChEMBL:

CHEMBL2332521

ZINC:

ZINC000095587681

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).