BioLiP

PDB

BioLiP

PDB CCD ID:

OZK

Number of entries in BioLiP:

Chemical formula:

C28 H29 N7 O3

InChI:

InChI=1S/C28H29N7O3/c1-28(2,29)15-25(36)30-22-17-38-24-10-6-5-9-23(24)35(27(22)37)16-18-11-13-19(14-12-18)20-7-3-4-8-21(20)26-31-33-34-32-26/h3-14,22H,15-17,29H2,1-2H3,(H,30,36)(H,31,32,33,34)/t22-/m1/s1

InChIKey:

PJFIRCYASUNIFO-JOCHJYFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(N)CC(=O)N[CH]1COc2ccccc2N(Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C1=O
CACTVS 3.385	CC(C)(N)CC(=O)N[C@@H]1COc2ccccc2N(Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C1=O
OpenEye OEToolkits 2.0.7	CC(C)(CC(=O)N[C@@H]1COc2ccccc2N(C1=O)Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)N
OpenEye OEToolkits 2.0.7	CC(C)(CC(=O)NC1COc2ccccc2N(C1=O)Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)N

Name:

3-azanyl-3-methyl-~{N}-[(3~{R})-4-oxidanylidene-5-[[4-[2-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1,5-benzoxazepin-3-yl]butanamide

ChEMBL:

CHEMBL23887

ZINC:

ZINC000028261560

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).