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BioLiP

PDB CCD ID: SI1
Number of entries in BioLiP: 1
Chemical formula: C18 H29 N5 O5 S
InChI: InChI=1S/C18H29N5O5S/c1-3-4-9-29(27,28)23-15(11-24)18(26)22-12(2)17(25)21-10-13-5-7-14(8-6-13)16(19)20/h5-8,12,15,23-24H,3-4,9-11H2,1-2H3,(H3,19,20)(H,21,25)(H,22,26)/t12-,15+/m0/s1
InChIKey: GDNHYCQJIXDFDC-SWLSCSKDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCC[S](=O)(=O)N[CH](CO)C(=O)N[CH](C)C(=O)NCc1ccc(cc1)C(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)CNC(=O)C(C)NC(=O)C(CO)NS(=O)(=O)CCCC)N
CACTVS 3.341CCCC[S](=O)(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)NCc1ccc(cc1)C(N)=N
ACDLabs 10.04O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)C)CO)CCCC
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc(cc1)CNC(=O)[C@H](C)NC(=O)[C@@H](CO)NS(=O)(=O)CCCC)/N
Name:N-(BUTYLSULFONYL)-D-SERYL-N-{4-[AMINO(IMINO)METHYL]BENZYL}-L-ALANINAMIDE
ZINC: ZINC000016051596
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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