BioLiP

PDB

BioLiP

PDB CCD ID:

X7X

Number of entries in BioLiP:

Chemical formula:

C28 H32 N6 O4

InChI:

InChI=1S/C28H32N6O4/c35-27(19-3-4-23-25(9-19)31-32-30-23)33-12-21-14-34(15-22(21)13-33)28(36)20-10-24(18-1-2-18)29-26(11-20)38-16-17-5-7-37-8-6-17/h3-4,9-11,17-18,21-22H,1-2,5-8,12-16H2,(H,30,31,32)

InChIKey:

YMCWUEVNKWTDOD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)N3CC4CN(CC4C3)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7)nn[nH]2
CACTVS 3.385	O=C(N1C[CH]2CN(C[CH]2C1)C(=O)c3cc(OCC4CCOCC4)nc(c3)C5CC5)c6ccc7[nH]nnc7c6
CACTVS 3.385	O=C(N1C[C@H]2CN(C[C@@H]2C1)C(=O)c3cc(OCC4CCOCC4)nc(c3)C5CC5)c6ccc7[nH]nnc7c6
ACDLabs 12.01	O=C(c1ccc2[NH]nnc2c1)N1CC2CN(CC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1
OpenEye OEToolkits 2.0.7	c1cc2c(cc1C(=O)N3C[C@H]4CN(C[C@@H]4C3)C(=O)c5cc(nc(c5)OCC6CCOCC6)C7CC7)nn[nH]2

Name:

[(3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridin-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).