BioLiP

PDB

BioLiP

PDB CCD ID:

YA8

Number of entries in BioLiP:

Chemical formula:

C26 H22 Br N5 O2

InChI:

InChI=1S/C26H22BrN5O2/c27-18-5-3-14-7-16(2-1-15(14)8-18)25(33)31-10-19-20(11-31)22-13-32(12-21(19)22)26(34)17-4-6-23-24(9-17)29-30-28-23/h1-9,19-22H,10-13H2,(H,28,29,30)/t19-,20+,21+,22-

InChIKey:

VLNJAZOILNVBBF-ZDNVTZCJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Brc1ccc2cc(ccc2c1)C(=O)N3C[C@H]4[C@@H](C3)[C@@H]5CN(C[C@H]45)C(=O)c6ccc7[nH]nnc7c6
CACTVS 3.385	Brc1ccc2cc(ccc2c1)C(=O)N3C[CH]4[CH](C3)[CH]5CN(C[CH]45)C(=O)c6ccc7[nH]nnc7c6
OpenEye OEToolkits 2.0.7	c1cc(cc2c1cc(cc2)Br)C(=O)N3CC4C(C3)C5C4CN(C5)C(=O)c6ccc7c(c6)nn[nH]7
OpenEye OEToolkits 2.0.7	c1cc(cc2c1cc(cc2)Br)C(=O)N3C[C@@H]4[C@H](C3)[C@@H]5[C@H]4CN(C5)C(=O)c6ccc7c(c6)nn[nH]7
ACDLabs 12.01	Brc1ccc2cc(ccc2c1)C(=O)N1CC2C(C1)C1CN(CC21)C(=O)c1cc2nn[NH]c2cc1

Name:

[(3aR,3bR,6aS,6bS)-5-(1H-benzotriazole-5-carbonyl)octahydrocyclobuta[1,2-c:3,4-c']dipyrrol-2(1H)-yl](6-bromonaphthalen-2-yl)methanone

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).