BioLiP

PDB

BioLiP

PDB CCD ID:

SCI

Number of entries in BioLiP:

Chemical formula:

C6 H13 N3 O2 S

InChI:

InChI=1S/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1

InChIKey:

BKGWACHYAMTLAF-BYPYZUCNSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH](CCCN=C(N)S)C(O)=O
OpenEye OEToolkits 1.5.0	C(CC(C(=O)O)N)CN=C(N)S
OpenEye OEToolkits 1.5.0	C(C[C@@H](C(=O)O)N)C/N=C(/N)\S
ACDLabs 10.04	O=C(O)C(N)CCC/N=C(\S)N
CACTVS 3.341	N[C@@H](CCCN=C(N)S)C(O)=O

Name:

L-THIOCITRULLINE

ChEMBL:

CHEMBL93247

DrugBank:

DB03953

ZINC:

ZINC000003873047

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).