BioLiP

PDB

BioLiP

PDB CCD ID:

HJA

Number of entries in BioLiP:

Chemical formula:

C14 H26 N2 O3 S

InChI:

InChI=1S/C14H26N2O3S/c15-10-12(13(17)20)16-14(18)19-9-5-4-8-11-6-2-1-3-7-11/h11-12H,1-10,15H2,(H,16,18)(H,17,20)/t12-/m0/s1

InChIKey:

PRQLPRBNQTXHJV-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC[CH](NC(=O)OCCCCC1CCCCC1)C(S)=O
OpenEye OEToolkits 2.0.6	C1CCC(CC1)CCCCOC(=O)NC(CN)C(=O)S
CACTVS 3.385	NC[C@H](NC(=O)OCCCCC1CCCCC1)C(S)=O
ACDLabs 12.01	NCC(C(=O)S)NC(OCCCCC1CCCCC1)=O
OpenEye OEToolkits 2.0.6	C1CCC(CC1)CCCCOC(=O)N[C@@H](CN)C(=O)S

Name:

(2S)-3-amino-2-{[(4-cyclohexylbutoxy)carbonyl]amino}propanethioic S-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).