BioLiP

PDB

BioLiP

PDB CCD ID:

A1AH0

Number of entries in BioLiP:

Chemical formula:

C33 H40 N8 O2

InChI:

InChI=1S/C33H40N8O2/c1-3-32(26-7-5-4-6-8-26)9-13-38(22-32)27-19-25(2)41(29(42)20-27)18-17-39-23-33(36-31(39)43)10-14-37(15-11-33)30-28-21-34-24-40(28)16-12-35-30/h4-8,12,16,19-21,24H,3,9-11,13-15,17-18,22-23H2,1-2H3,(H,36,43)/t32-/m0/s1

InChIKey:

XQEDRYSEMCDBGN-YTTGMZPUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C]1(CCN(C1)C2=CC(=O)N(CCN3CC4(CCN(CC4)c5nccn6cncc56)NC3=O)C(=C2)C)c7ccccc7
CACTVS 3.385	CC[C@@]1(CCN(C1)C2=CC(=O)N(CCN3CC4(CCN(CC4)c5nccn6cncc56)NC3=O)C(=C2)C)c7ccccc7
ACDLabs 12.01	CCC1(CCN(C1)C=1C=C(C)N(CCN2CC3(CCN(CC3)c3nccn4cncc43)NC2=O)C(=O)C=1)c1ccccc1
OpenEye OEToolkits 2.0.7	CC[C@@]1(CCN(C1)C2=CC(=O)N(C(=C2)C)CCN3CC4(CCN(CC4)c5c6cncn6ccn5)NC3=O)c7ccccc7
OpenEye OEToolkits 2.0.7	CCC1(CCN(C1)C2=CC(=O)N(C(=C2)C)CCN3CC4(CCN(CC4)c5c6cncn6ccn5)NC3=O)c7ccccc7

Name:

3-(2-{4-[(3R)-3-ethyl-3-phenylpyrrolidin-1-yl]-6-methyl-2-oxopyridin-1(2H)-yl}ethyl)-8-[(4R)-imidazo[1,5-a]pyrazin-8-yl]-1,3,8-triazaspiro[4.5]decan-2-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).