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BioLiP

PDB CCD ID: I11
Number of entries in BioLiP: 1
Chemical formula: C22 H36 N5 O4 S
InChI: InChI=1S/C22H35N5O4S/c28-21(17-25-32(30,31)19-7-3-1-4-8-19)26-20(22(29)27-15-5-2-6-16-27)11-14-24-18-9-12-23-13-10-18/h9-10,12-13,19-20,25H,1-8,11,14-17H2,(H,23,24)(H,26,28)/p+1/t20-/m1/s1
InChIKey: KMUXFASJKPVMGU-HXUWFJFHSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c[nH+]ccc1NCC[C@H](C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)C3CCCCC3
CACTVS 3.341O=C(CN[S](=O)(=O)C1CCCCC1)N[CH](CCNc2cc[nH+]cc2)C(=O)N3CCCCC3
ACDLabs 10.04O=C(N1CCCCC1)C(NC(=O)CNS(=O)(=O)C2CCCCC2)CCNc3cc[nH+]cc3
OpenEye OEToolkits 1.5.0c1c[nH+]ccc1NCCC(C(=O)N2CCCCC2)NC(=O)CNS(=O)(=O)C3CCCCC3
CACTVS 3.341O=C(CN[S](=O)(=O)C1CCCCC1)N[C@H](CCNc2cc[nH+]cc2)C(=O)N3CCCCC3
Name:[[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRIDIN-4-YL-AMINOMETHYL]ALANYL]PIPERIDINE
DrugBank: DB07934
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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