BioLiP

PDB

BioLiP

PDB CCD ID:

JOW

Number of entries in BioLiP:

Chemical formula:

C17 H19 N3 O7

InChI:

InChI=1S/C17H19N3O7/c21-13(5-6-15(23)24)18-8-10-1-3-11(4-2-10)9-27-17(26)19-12-7-14(22)20-16(12)25/h1-4,12H,5-9H2,(H,18,21)(H,19,26)(H,23,24)(H,20,22,25)/t12-/m0/s1

InChIKey:

GOZKVJYDZYJVDH-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CCC(=O)NCc1ccc(COC(=O)N[CH]2CC(=O)NC2=O)cc1
OpenEye OEToolkits 2.0.7	c1cc(ccc1CNC(=O)CCC(=O)O)COC(=O)NC2CC(=O)NC2=O
OpenEye OEToolkits 2.0.7	c1cc(ccc1CNC(=O)CCC(=O)O)COC(=O)N[C@H]2CC(=O)NC2=O
CACTVS 3.385	OC(=O)CCC(=O)NCc1ccc(COC(=O)N[C@H]2CC(=O)NC2=O)cc1

Name:

4-[[4-[[(3~{S})-2,5-bis(oxidanylidene)pyrrolidin-3-yl]carbamoyloxymethyl]phenyl]methylamino]-4-oxidanylidene-butanoic acid

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).