BioLiP

PDB

BioLiP

PDB CCD ID:

7MB

Number of entries in BioLiP:

Chemical formula:

C12 H13 Br N4 O3

InChI:

InChI=1S/C12H13BrN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m1/s1

InChIKey:

MPASKXAEPUAMBS-WJOUQXRDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1C(=O)NC2C1(CC3C2NC(=O)c4n3c(cc4)Br)O
OpenEye OEToolkits 2.0.6	CN1C(=O)N[C@@H]2[C@]1(C[C@@H]3[C@H]2NC(=O)c4n3c(cc4)Br)O
CACTVS 3.385	CN1C(=O)N[CH]2[CH]3NC(=O)c4ccc(Br)n4[CH]3C[C]12O
CACTVS 3.385	CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@@]12O

Name:

Agelastatin A

ChEMBL:

CHEMBL1096256

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).