BioLiP

PDB

BioLiP

PDB CCD ID:

40X

Number of entries in BioLiP:

Chemical formula:

C23 H27 Cl N2 O3

InChI:

InChI=1S/C23H27ClN2O3/c1-5-6-13-7-16-12(2)21-18(10-23(3,4)11-19(21)27)26(16)17-9-15(24)14(22(25)28)8-20(17)29-13/h8-9,13H,5-7,10-11H2,1-4H3,(H2,25,28)/t13-/m0/s1

InChIKey:

TXWPKOAVOIYSHT-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CCC[C@H]1Cc2c(c3c(n2-c4cc(c(cc4O1)C(=O)N)Cl)CC(CC3=O)(C)C)C
ACDLabs 12.01	O=C(N)c3cc4OC(Cc1n(c2c(c1C)C(=O)CC(C2)(C)C)c4cc3Cl)CCC
CACTVS 3.385	CCC[CH]1Cc2n(c3CC(C)(C)CC(=O)c3c2C)c4cc(Cl)c(cc4O1)C(N)=O
CACTVS 3.385	CCC[C@H]1Cc2n(c3CC(C)(C)CC(=O)c3c2C)c4cc(Cl)c(cc4O1)C(N)=O
OpenEye OEToolkits 1.9.2	CCCC1Cc2c(c3c(n2-c4cc(c(cc4O1)C(=O)N)Cl)CC(CC3=O)(C)C)C

Name:

(6S)-2-chloro-8,11,11-trimethyl-9-oxo-6-propyl-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide

ZINC:

ZINC000221484087

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).