BioLiP

PDB

BioLiP

PDB CCD ID:

XNI

Number of entries in BioLiP:

Chemical formula:

C30 H29 Cl N2 O3

InChI:

InChI=1S/C30H29ClN2O3/c1-19(34)33-25-12-8-7-11-23(25)32-24-16-30(2,3)17-26(35)28(24)29(33)21-13-14-27(22(31)15-21)36-18-20-9-5-4-6-10-20/h4-15,29,32H,16-18H2,1-3H3/t29-/m0/s1

InChIKey:

KYABFOTZZRQAMR-LJAQVGFWSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc2c(OCc1ccccc1)ccc(c2)C4C5=C(Nc3ccccc3N4C(=O)C)CC(CC5=O)(C)C
OpenEye OEToolkits 1.5.0	CC(=O)N1c2ccccc2NC3=C(C1c4ccc(c(c4)Cl)OCc5ccccc5)C(=O)CC(C3)(C)C
CACTVS 3.341	CC(=O)N1[CH](c2ccc(OCc3ccccc3)c(Cl)c2)C4=C(CC(C)(C)CC4=O)Nc5ccccc15
OpenEye OEToolkits 1.5.0	CC(=O)N1c2ccccc2NC3=C([C@@H]1c4ccc(c(c4)Cl)OCc5ccccc5)C(=O)CC(C3)(C)C
CACTVS 3.341	CC(=O)N1[C@@H](c2ccc(OCc3ccccc3)c(Cl)c2)C4=C(CC(C)(C)CC4=O)Nc5ccccc15

Name:

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

ChEMBL:

CHEMBL512956

ZINC:

ZINC000040395129

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).