BioLiP

PDB

BioLiP

PDB CCD ID:

1XB

Number of entries in BioLiP:

Chemical formula:

C20 H18 Cl N3 O2 S

InChI:

InChI=1S/C20H18ClN3O2S/c1-9-11(3)27-20-16(9)18(12-4-6-13(21)7-5-12)23-14(8-15(22)25)19-17(20)10(2)24-26-19/h4-7,14H,8H2,1-3H3,(H2,22,25)/t14-/m0/s1

InChIKey:

DRSQZZRFHBWKKZ-AWEZNQCLSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc4ccc(C2=NC(c1onc(c1c3sc(c(c23)C)C)C)CC(=O)N)cc4
OpenEye OEToolkits 1.7.6	Cc1c(sc-2c1C(=NC(c3c2c(no3)C)CC(=O)N)c4ccc(cc4)Cl)C
OpenEye OEToolkits 1.7.6	Cc1c(sc-2c1C(=N[C@H](c3c2c(no3)C)CC(=O)N)c4ccc(cc4)Cl)C
CACTVS 3.385	Cc1sc2c3c(C)noc3[C@H](CC(N)=O)N=C(c4ccc(Cl)cc4)c2c1C
CACTVS 3.385	Cc1sc2c3c(C)noc3[CH](CC(N)=O)N=C(c4ccc(Cl)cc4)c2c1C

Name:

2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-[1,2]oxazolo[5,4-c]thieno[2,3-e]azepin-6-yl]acetamide

ChEMBL:

CHEMBL2431090

ZINC:

ZINC000096284467

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).