BioLiP

PDB

BioLiP

PDB CCD ID:

A1AFU

Number of entries in BioLiP:

Chemical formula:

C20 H24 Br N3 O

InChI:

InChI=1S/C20H24BrN3O/c1-4-24(5-2)20(25)12-9-14-13-7-6-8-16-18(13)15(19(21)22-16)10-17(14)23(3)11-12/h6-9,12,17,22H,4-5,10-11H2,1-3H3/t12-,17-/m1/s1

InChIKey:

VKRAXSZEDRWLAG-SJKOYZFVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(CC)C(=O)C1CN(C2Cc3c4c(cccc4[nH]c3Br)C2=C1)C
CACTVS 3.385	CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3c(Br)[nH]c4cccc(C2=C1)c34
OpenEye OEToolkits 2.0.7	CCN(CC)C(=O)[C@H]1CN([C@@H]2Cc3c4c(cccc4[nH]c3Br)C2=C1)C
CACTVS 3.385	CCN(CC)C(=O)[CH]1CN(C)[CH]2Cc3c(Br)[nH]c4cccc(C2=C1)c34
ACDLabs 12.01	CCN(CC)C(=O)C1C=C2C(Cc3c(Br)[NH]c4cccc2c34)N(C)C1

Name:

2-bromo-N,N-diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide

ChEMBL:

CHEMBL274384

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).