BioLiP

PDB

BioLiP

PDB CCD ID:

JWB

Number of entries in BioLiP:

Chemical formula:

C11 H13 N O4

InChI:

InChI=1S/C11H13NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h5-6,8-9H,1-4H2,(H,13,14)/t5-,6+,8-,9+

InChIKey:

VYOORNQXSKWLPQ-RNMOGIQJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O
OpenEye OEToolkits 2.0.7	C1CC2CC1C3C2C(=O)N(C3=O)CC(=O)O
CACTVS 3.385	OC(=O)CN1C(=O)[CH]2[CH]3CC[CH](C3)[CH]2C1=O
OpenEye OEToolkits 2.0.7	C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2C(=O)N(C3=O)CC(=O)O

Name:

2-[(1~{R},2~{R},6~{S},7~{S})-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]ethanoic acid

ChEMBL:

CHEMBL4584014

ZINC:

ZINC000002573368

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).