BioLiP

PDB

BioLiP

PDB CCD ID:

B1B

Number of entries in BioLiP:

Chemical formula:

C14 H20 Cl N3 O3

InChI:

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

InChIKey:

GMYGHFKIKOTHED-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(C)CC(C(=O)NO)NC(=O)NCc1ccccc1Cl
CACTVS 3.385	CC(C)C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)NO
CACTVS 3.385	CC(C)C[CH](NC(=O)NCc1ccccc1Cl)C(=O)NO
OpenEye OEToolkits 2.0.6	CC(C)C[C@@H](C(=O)NO)NC(=O)NCc1ccccc1Cl

Name:

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

ChEMBL:

CHEMBL2332518

ZINC:

ZINC000095587041

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).