BioLiP

PDB

BioLiP

PDB CCD ID:

O2W

Number of entries in BioLiP:

Chemical formula:

C20 H23 N3 O6

InChI:

InChI=1S/C20H23N3O6/c1-28-14(24)10-29-19(27)22-20-8-6-11(7-9-20)15-16(20)18(26)23(17(15)25)13-4-2-12(21)3-5-13/h2-5,11,15-16H,6-10,21H2,1H3,(H,22,27)/t11-,15-,16+,20-/m1/s1

InChIKey:

PWUNEFYJETTWLK-KCQBUTHOSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COC(=O)COC(=O)NC12CCC(CC1)[CH]3[CH]2C(=O)N(C3=O)c4ccc(N)cc4
ACDLabs 12.01	O=C(OC)COC(=O)NC24CCC(C1C(=O)N(C(=O)C12)c3ccc(N)cc3)CC4
OpenEye OEToolkits 1.7.0	COC(=O)COC(=O)NC12CCC(CC1)[C@@H]3[C@H]2C(=O)N(C3=O)c4ccc(cc4)N
CACTVS 3.370	COC(=O)COC(=O)NC12CCC(CC1)[C@@H]3[C@H]2C(=O)N(C3=O)c4ccc(N)cc4
OpenEye OEToolkits 1.7.0	COC(=O)COC(=O)NC12CCC(CC1)C3C2C(=O)N(C3=O)c4ccc(cc4)N

Name:

methyl ({[(3aR,4R,7R,7aR)-2-(4-aminophenyl)-1,3-dioxooctahydro-4H-4,7-ethanoisoindol-4-yl]carbamoyl}oxy)acetate

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).