BioLiP

PDB

BioLiP

PDB CCD ID:

L4Y

Number of entries in BioLiP:

Chemical formula:

C19 H22 N4 O3

InChI:

InChI=1S/C19H22N4O3/c1-11-7-8-13-12(9-11)17(22-21-13)18(24)20-14-10-26-16-6-4-3-5-15(16)23(2)19(14)25/h3-6,11,14H,7-10H2,1-2H3,(H,20,24)(H,21,22)/t11-,14+/m1/s1

InChIKey:

LOTYATKNTZKNHI-RISCZKNCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1CCc2n[nH]c(C(=O)N[CH]3COc4ccccc4N(C)C3=O)c2C1
CACTVS 3.385	C[C@@H]1CCc2n[nH]c(C(=O)N[C@H]3COc4ccccc4N(C)C3=O)c2C1
OpenEye OEToolkits 2.0.7	CC1CCc2c(c([nH]n2)C(=O)NC3COc4ccccc4N(C3=O)C)C1
ACDLabs 12.01	C4c3c(c(C(=O)NC1C(N(c2c(OC1)cccc2)C)=O)nn3)CC(C4)C
OpenEye OEToolkits 2.0.7	C[C@@H]1CCc2c(c([nH]n2)C(=O)N[C@H]3COc4ccccc4N(C3=O)C)C1

Name:

(5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

ChEMBL:

CHEMBL4788837

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).