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BioLiP

PDB CCD ID: S1Y
Number of entries in BioLiP: 1
Chemical formula: C14 H27 N5 O5 S
InChI: InChI=1S/C14H27N5O5S/c15-5-9-18-6-1-2-11(3-7-18)16-14(21)19-8-4-12(13(19)10-20)17-25(22,23)24/h10-13,17H,1-9,15H2,(H,16,21)(H,22,23,24)/t11-,12+,13+/m0/s1
InChIKey: FVHVSTMGNMLCNC-YNEHKIRRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370NCCN1CCC[C@@H](CC1)NC(=O)N2CC[C@@H](N[S](O)(=O)=O)[C@H]2C=O
OpenEye OEToolkits 1.7.2C1C[C@@H](CC[N@](C1)CCN)NC(=O)N2CC[C@H]([C@H]2C=O)NS(=O)(=O)O
CACTVS 3.370NCCN1CCC[CH](CC1)NC(=O)N2CC[CH](N[S](O)(=O)=O)[CH]2C=O
OpenEye OEToolkits 1.7.2C1CC(CCN(C1)CCN)NC(=O)N2CCC(C2C=O)NS(=O)(=O)O
ACDLabs 12.01O=S(=O)(O)NC2C(C=O)N(C(=O)NC1CCCN(CCN)CC1)CC2
Name:[(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl}-2-formylpyrrolidin-3-yl]sulfamic acid
ZINC: ZINC000066167075
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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