BioLiP

PDB

BioLiP

PDB CCD ID:

GHE

Number of entries in BioLiP:

Chemical formula:

C16 H24 N2 O6

InChI:

InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1

InChIKey:

HZLAWYIBLZNRFZ-VXGBXAGGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	C1C[C@@H](N(C1)C(=O)CCCCC(=O)N2CCC[C@@H]2C(=O)O)C(=O)O
CACTVS 3.385	OC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N2CCC[C@@H]2C(O)=O
CACTVS 3.385	OC(=O)[CH]1CCCN1C(=O)CCCCC(=O)N2CCC[CH]2C(O)=O
ACDLabs 12.01	O=C(N1C(C(=O)O)CCC1)CCCCC(=O)N2C(C(=O)O)CCC2
OpenEye OEToolkits 1.9.2	C1CC(N(C1)C(=O)CCCCC(=O)N2CCCC2C(=O)O)C(=O)O

Name:

(2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxidanylidene-hexanoyl]pyrrolidine-2-carboxylic acid

ChEMBL:

CHEMBL25263

DrugBank:

DB13087

ZINC:

ZINC000003972138

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).