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BioLiP

PDB CCD ID: 3S2
Number of entries in BioLiP: 1
Chemical formula: C11 H22 N4 O5 S
InChI: InChI=1S/C11H22N4O5S/c1-12-5-2-3-6-13-11(17)15-7-4-9(10(15)8-16)14-21(18,19)20/h8-10,12,14H,2-7H2,1H3,(H,13,17)(H,18,19,20)/t9-,10-/m1/s1
InChIKey: KICDPLXBZKSLNF-NXEZZACHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CNCCCCNC(=O)N1CC[C@H]([C@H]1C=O)NS(=O)(=O)O
CACTVS 3.370CNCCCCNC(=O)N1CC[C@@H](N[S](O)(=O)=O)[C@H]1C=O
OpenEye OEToolkits 1.7.2CNCCCCNC(=O)N1CCC(C1C=O)NS(=O)(=O)O
CACTVS 3.370CNCCCCNC(=O)N1CC[CH](N[S](O)(=O)=O)[CH]1C=O
ACDLabs 12.01O=C(NCCCCNC)N1C(C=O)C(NS(=O)(=O)O)CC1
Name:[(2S,3R)-2-formyl-1-{[4-(methylamino)butyl]carbamoyl}pyrrolidin-3-yl]sulfamic acid
ZINC: ZINC000066167056
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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