BioLiP

PDB

BioLiP

PDB CCD ID:

AO5

Number of entries in BioLiP:

Chemical formula:

C15 H22 Cl N3 O3 S

InChI:

InChI=1S/C15H22ClN3O3S/c1-9(2)23-7-6-12(17)13(20)15(22)19-18-14(21)10-4-3-5-11(16)8-10/h3-5,8-9,12-13,20H,6-7,17H2,1-2H3,(H,18,21)(H,19,22)/t12-,13+/m1/s1

InChIKey:

BYBVYIPUGPZRSX-OLZOCXBDSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(C)SCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1
OpenEye OEToolkits 1.5.0	CC(C)SCC[C@H]([C@@H](C(=O)NNC(=O)c1cccc(c1)Cl)O)N
OpenEye OEToolkits 1.5.0	CC(C)SCCC(C(C(=O)NNC(=O)c1cccc(c1)Cl)O)N
CACTVS 3.341	CC(C)SCC[CH](N)[CH](O)C(=O)NNC(=O)c1cccc(Cl)c1
ACDLabs 10.04	O=C(c1cc(Cl)ccc1)NNC(=O)C(O)C(N)CCSC(C)C

Name:

N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE

ChEMBL:

CHEMBL352764

DrugBank:

DB07377

ZINC:

ZINC000001909912

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).