BioLiP

PDB

BioLiP

PDB CCD ID:

YFU

Number of entries in BioLiP:

Chemical formula:

C32 H40 N4 O4

InChI:

InChI=1S/C32H40N4O4/c1-3-34-14-15-36(21-29(37)27-16-22-6-4-5-7-24(22)20-33-27)31(39)26-9-8-23(17-28(26)34)30(38)35-12-10-32(11-13-35)18-25(19-32)40-2/h4-9,17,25,27,33H,3,10-16,18-21H2,1-2H3/t27-/m0/s1

InChIKey:

QIAGGSLHFCTYMT-MHZLTWQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN1CCN(C(=O)c2c1cc(cc2)C(=O)N3CCC4(CC3)CC(C4)OC)CC(=O)[C@@H]5Cc6ccccc6CN5
CACTVS 3.385	CCN1CCN(CC(=O)[CH]2Cc3ccccc3CN2)C(=O)c4ccc(cc14)C(=O)N5CCC6(CC5)CC(C6)OC
OpenEye OEToolkits 2.0.7	CCN1CCN(C(=O)c2c1cc(cc2)C(=O)N3CCC4(CC3)CC(C4)OC)CC(=O)C5Cc6ccccc6CN5
CACTVS 3.385	CCN1CCN(CC(=O)[C@@H]2Cc3ccccc3CN2)C(=O)c4ccc(cc14)C(=O)N5CCC6(CC5)CC(C6)OC

Name:

1-ethyl-8-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)carbonyl]-4-[2-oxidanylidene-2-[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one

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).