BioLiP

PDB

BioLiP

PDB CCD ID:

VUR

Number of entries in BioLiP:

Chemical formula:

C7 H15 N3 O2 S

InChI:

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

InChIKey:

ROQCTZSRBCTHGN-YFKPBYRVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](CCCNC(=N)CS)C(O)=O
OpenEye OEToolkits 1.7.6	[H]/N=C(\CS)/NCCC[C@@H](C(=O)O)N
CACTVS 3.385	N[CH](CCCNC(=N)CS)C(O)=O
ACDLabs 12.01	O=C(O)C(N)CCCNC(=[N@H])CS
OpenEye OEToolkits 1.7.6	C(CC(C(=O)O)N)CNC(=N)CS

Name:

(S)-2-AMINO-5-(2-MERCAPTOACETIMIDAMIDO)PENTANOIC ACID

ZINC:

ZINC000221860752

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).