BioLiP

PDB

BioLiP

PDB CCD ID:

XUB

Number of entries in BioLiP:

Chemical formula:

C26 H22 Cl N5 O2

InChI:

InChI=1S/C26H22ClN5O2/c27-22-8-5-17(6-9-22)16-1-3-18(4-2-16)25(33)31-12-20-14-32(15-21(20)13-31)26(34)19-7-10-23-24(11-19)29-30-28-23/h1-11,20-21H,12-15H2,(H,28,29,30)

InChIKey:

JLMNCPWXRMABPO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2ccc(cc2)Cl)C(=O)N3CC4CN(CC4C3)C(=O)c5ccc6c(c5)nn[nH]6
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2ccc(cc2)Cl)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6c(c5)nn[nH]6
CACTVS 3.385	Clc1ccc(cc1)c2ccc(cc2)C(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5ccc6[nH]nnc6c5
CACTVS 3.385	Clc1ccc(cc1)c2ccc(cc2)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6[nH]nnc6c5
ACDLabs 12.01	Clc1ccc(cc1)c1ccc(cc1)C(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1

Name:

[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](4'-chloro[1,1'-biphenyl]-4-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).