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BioLiP

PDB CCD ID: AO5
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.341CC(C)SCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1
OpenEye OEToolkits 1.5.0CC(C)SCC[C@H]([C@@H](C(=O)NNC(=O)c1cccc(c1)Cl)O)N
OpenEye OEToolkits 1.5.0CC(C)SCCC(C(C(=O)NNC(=O)c1cccc(c1)Cl)O)N
CACTVS 3.341CC(C)SCC[CH](N)[CH](O)C(=O)NNC(=O)c1cccc(Cl)c1
ACDLabs 10.04O=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, Peter L 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).

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