BioLiP

PDB

BioLiP

PDB CCD ID:

L06

Number of entries in BioLiP:

Chemical formula:

C7 H15 N3 O2 S

InChI:

InChI=1S/C7H15N3O2S/c8-7(9)10-3-1-2-5(4-13)6(11)12/h5,13H,1-4H2,(H,11,12)(H4,8,9,10)/t5-/m0/s1

InChIKey:

JOVIPJZDTSYNNW-YFKPBYRVSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C(CCCNC(=[N@H])N)CS
OpenEye OEToolkits 1.5.0	C(C[C@@H](CS)C(=O)O)CNC(=N)N
CACTVS 3.341	NC(=N)NCCC[C@@H](CS)C(O)=O
OpenEye OEToolkits 1.5.0	C(CC(CS)C(=O)O)CNC(=N)N
CACTVS 3.341	NC(=N)NCCC[CH](CS)C(O)=O

Name:

5-{[AMINO(IMINO)METHYL]AMINO}-2-(SULFANYLMETHYL)PENTANOIC 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).