BioLiP

PDB

BioLiP

PDB CCD ID:

XNZ

Number of entries in BioLiP:

Chemical formula:

C30 H29 Cl N2 O4

InChI:

InChI=1S/C30H29ClN2O4/c1-18(34)33-24-10-7-11-25(35)28(24)32-23-15-30(2,3)16-26(36)27(23)29(33)21-13-12-20(14-22(21)31)37-17-19-8-5-4-6-9-19/h4-14,29,32,35H,15-17H2,1-3H3/t29-/m0/s1

InChIKey:

VZBRCRRODKYBEF-LJAQVGFWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)N1c2cccc(c2NC3=C(C1c4ccc(cc4Cl)OCc5ccccc5)C(=O)CC(C3)(C)C)O
ACDLabs 10.04	Clc2cc(OCc1ccccc1)ccc2C4C5=C(Nc3c(cccc3O)N4C(=O)C)CC(CC5=O)(C)C
CACTVS 3.341	CC(=O)N1[CH](c2ccc(OCc3ccccc3)cc2Cl)C4=C(CC(C)(C)CC4=O)Nc5c(O)cccc15
CACTVS 3.341	CC(=O)N1[C@@H](c2ccc(OCc3ccccc3)cc2Cl)C4=C(CC(C)(C)CC4=O)Nc5c(O)cccc15
OpenEye OEToolkits 1.5.0	CC(=O)N1c2cccc(c2NC3=C([C@@H]1c4ccc(cc4Cl)OCc5ccccc5)C(=O)CC(C3)(C)C)O

Name:

(11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

ChEMBL:

CHEMBL524996

ZINC:

ZINC000040880724

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).