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BioLiP

PDB CCD ID: CIL
Number of entries in BioLiP: 2
Chemical formula: C16 H26 N2 O5 S
InChI: InChI=1S/C16H26N2O5S/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/b12-6-/t10-,11?/m1/s1
InChIKey: DHSUYTOATWAVLW-MSSAFCDDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5CC1(CC1C(=O)NC(=CCCCCSCC(C(=O)O)N)C(=O)O)C
OpenEye OEToolkits 1.7.5CC1(C[C@@H]1C(=O)N/C(=C\CCCCSCC(C(=O)O)N)/C(=O)O)C
ACDLabs 10.04O=C(N\C(=C/CCCCSCC(C(=O)O)N)C(=O)O)C1CC1(C)C
CACTVS 3.385CC1(C)C[CH]1C(=O)NC(=CCCCCSCC(N)C(O)=O)C(O)=O
CACTVS 3.385CC1(C)C[C@@H]1C(=O)N\C(=C/CCCCSCC(N)C(O)=O)C(O)=O
Name:CILASTATIN
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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