BioLiP

PDB

BioLiP

PDB CCD ID:

GF1

Number of entries in BioLiP:

Chemical formula:

C12 H15 N O4

InChI:

InChI=1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,8-,9+/m0/s1

InChIKey:

REFMTLIXGKZVDF-VRGHQRLXSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C(N2C(=O)C3C1CCC(C1)C3C2=O)C
OpenEye OEToolkits 1.5.0	CC(C(=O)O)N1C(=O)C2C3CCC(C3)C2C1=O
OpenEye OEToolkits 1.5.0	C[C@@H](C(=O)O)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O
CACTVS 3.341	C[CH](N1C(=O)[CH]2[CH]3CC[CH](C3)[CH]2C1=O)C(O)=O
CACTVS 3.341	C[C@H](N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)C(O)=O

Name:

(2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid

DrugBank:

DB07823

ZINC:

ZINC000002317458

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).