BioLiP

PDB

BioLiP

PDB CCD ID:

9VU

Number of entries in BioLiP:

Chemical formula:

C18 H14 Br N O5

InChI:

InChI=1S/C18H14BrNO5/c1-9-2-4-11-15(16(9)19)18(23,17(22)20-11)7-12(21)10-3-5-13-14(6-10)25-8-24-13/h2-6,23H,7-8H2,1H3,(H,20,22)/t18-/m0/s1

InChIKey:

SJXSNMXBXJIRLV-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1ccc2c(c1Br)[C@](C(=O)N2)(CC(=O)c3ccc4c(c3)OCO4)O
OpenEye OEToolkits 1.9.2	Cc1ccc2c(c1Br)C(C(=O)N2)(CC(=O)c3ccc4c(c3)OCO4)O
CACTVS 3.385	Cc1ccc2NC(=O)[C](O)(CC(=O)c3ccc4OCOc4c3)c2c1Br
ACDLabs 12.01	Brc1c(ccc2c1C(O)(C(=O)N2)CC(=O)c3ccc4OCOc4c3)C
CACTVS 3.385	Cc1ccc2NC(=O)[C@](O)(CC(=O)c3ccc4OCOc4c3)c2c1Br

Name:

(3S)-3-[2-(1,3-benzodioxol-5-yl)-2-oxidanylidene-ethyl]-4-bromanyl-5-methyl-3-oxidanyl-1H-indol-2-one

ZINC:

ZINC000000720558

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).