BioLiP

PDB

BioLiP

PDB CCD ID:

4OP

Number of entries in BioLiP:

Chemical formula:

C7 H14 N O3

InChI:

InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6-/m1/s1

InChIKey:

MUNWAHDYFVYIKH-PHDIDXHHSA-O

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C1[N+](C)(C)CC(O)C1
OpenEye OEToolkits 1.7.6	C[N+]1(CC(CC1C(=O)O)O)C
CACTVS 3.370	C[N+]1(C)C[CH](O)C[CH]1C(O)=O
OpenEye OEToolkits 1.7.6	C[N+]1(C[C@@H](C[C@@H]1C(=O)O)O)C
CACTVS 3.370	C[N+]1(C)C[C@H](O)C[C@@H]1C(O)=O

Name:

(2S,4S)-2-carboxy-4-hydroxy-1,1-dimethylpyrrolidinium;
CIS-4OH-D-PROLINE BETAINE

ZINC:

ZINC000004081019

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).