BioLiP

PDB

BioLiP

PDB CCD ID:

A1IW1

Number of entries in BioLiP:

Chemical formula:

C28 H30 N4 O4

InChI:

InChI=1S/C28H30N4O4/c33-24-9-8-23(25(34)29-24)32-17-20-6-7-21(16-22(20)27(32)36)31-15-12-28(18-31)10-13-30(14-11-28)26(35)19-4-2-1-3-5-19/h1-7,16,23H,8-15,17-18H2,(H,29,33,34)/t23-/m0/s1

InChIKey:

MMJAYQPOAOAOHR-QHCPKHFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1CC[CH](N2Cc3ccc(cc3C2=O)N4CCC5(CCN(CC5)C(=O)c6ccccc6)C4)C(=O)N1
CACTVS 3.385	O=C1CC[C@H](N2Cc3ccc(cc3C2=O)N4CCC5(CCN(CC5)C(=O)c6ccccc6)C4)C(=O)N1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(=O)N2CCC3(CC2)CCN(C3)c4ccc5c(c4)C(=O)N(C5)[C@H]6CCC(=O)NC6=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(=O)N2CCC3(CC2)CCN(C3)c4ccc5c(c4)C(=O)N(C5)C6CCC(=O)NC6=O

Name:

(3~{S})-3-[3-oxidanylidene-5-[8-(phenylcarbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-1~{H}-isoindol-2-yl]piperidine-2,6-dione

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).