BioLiP

PDB

BioLiP

PDB CCD ID:

OP1

Number of entries in BioLiP:

Chemical formula:

C11 H18 N4 O5

InChI:

InChI=1S/C11H18N4O5/c12-11(13)14-5-1-2-6(9(17)18)15-7(10(19)20)3-4-8(15)16/h6-7H,1-5H2,(H,17,18)(H,19,20)(H4,12,13,14)/t6-,7+/m0/s1

InChIKey:

GTRMYGUJZGMZEF-NKWVEPMBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)NCCC[CH](N1[CH](CCC1=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6	C1CC(=O)N(C1C(=O)O)C(CCCNC(=N)N)C(=O)O
OpenEye OEToolkits 1.7.6	[H]/N=C(\N)/NCCC[C@@H](C(=O)O)N1[C@H](CCC1=O)C(=O)O
ACDLabs 12.01	O=C(O)C(N1C(=O)CCC1C(=O)O)CCCNC(=[N@H])N
CACTVS 3.385	NC(=N)NCCC[C@H](N1[C@H](CCC1=O)C(O)=O)C(O)=O

Name:

1-[(1S)-4-carbamimidamido-1-carboxybutyl]-5-oxo-D-proline;
Pyronopaline

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).