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BioLiP

PDB CCD ID: ABY
Number of entries in BioLiP: 8
Chemical formula: C17 H25 N3 O5 S
InChI: InChI=1S/C17H25N3O5S/c1-25-13-6-4-12(5-7-13)10-26-11-14(17(24)19-9-16(22)23)20-15(21)3-2-8-18/h4-7,14H,2-3,8-11,18H2,1H3,(H,19,24)(H,20,21)(H,22,23)/t14-/m0/s1
InChIKey: OMOPDEZZBQHMGS-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1ccc(CSC[CH](NC(=O)CCCN)C(=O)NCC(O)=O)cc1
OpenEye OEToolkits 1.5.0COc1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCCN
CACTVS 3.341COc1ccc(CSC[C@H](NC(=O)CCCN)C(=O)NCC(O)=O)cc1
OpenEye OEToolkits 1.5.0COc1ccc(cc1)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CCCN
ACDLabs 10.04O=C(O)CNC(=O)C(NC(=O)CCCN)CSCc1ccc(OC)cc1
Name:N-(4-AMINOBUTANOYL)-S-(4-METHOXYBENZYL)-L-CYSTEINYLGLYCINE
DrugBank: DB02943
ZINC: ZINC000006484319
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)(download the PDF file).
  • 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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