BioLiP

PDB

BioLiP

PDB CCD ID:

ESF

Number of entries in BioLiP:

Chemical formula:

C19 H27 N3 O4

InChI:

InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1

InChIKey:

PKXWXXPNHIWQHW-RCBQFDQVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H](C(=O)NC1c2ccccc2CCN(C1=O)C)NC(=O)[C@H](C(C)C)O
CACTVS 3.385	CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc12
OpenEye OEToolkits 2.0.7	CC(C)C(C(=O)NC(C)C(=O)NC1c2ccccc2CCN(C1=O)C)O
CACTVS 3.385	CC(C)[CH](O)C(=O)N[CH](C)C(=O)N[CH]1C(=O)N(C)CCc2ccccc12

Name:

(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide

ChEMBL:

CHEMBL520733

DrugBank:

DB12463

ZINC:

ZINC000003989041

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).