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BioLiP

PDB CCD ID: T5F
Number of entries in BioLiP: 1
Chemical formula: C25 H44 N4 O5 S
InChI: InChI=1S/C25H44N4O5S/c26-9-5-4-8-21(24(31)32)28-35(33,34)29-22(13-17-6-2-1-3-7-17)23(30)27-25-14-18-10-19(15-25)12-20(11-18)16-25/h17-22,28-29H,1-16,26H2,(H,27,30)(H,31,32)/t18-,19+,20-,21-,22-,25-/m0/s1
InChIKey: ABGAZACYUFFMDV-KBGBRKOKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1CCC(CC1)CC(C(=O)NC23CC4CC(C2)CC(C4)C3)NS(=O)(=O)NC(CCCCN)C(=O)O
OpenEye OEToolkits 2.0.6C1CCC(CC1)C[C@@H](C(=O)NC23CC4CC(C2)CC(C4)C3)NS(=O)(=O)N[C@@H](CCCCN)C(=O)O
CACTVS 3.385NCCCC[CH](N[S](=O)(=O)N[CH](CC1CCCCC1)C(=O)NC23CC4CC(CC(C4)C2)C3)C(O)=O
CACTVS 3.385NCCCC[C@H](N[S](=O)(=O)N[C@@H](CC1CCCCC1)C(=O)NC23CC4CC(CC(C4)C2)C3)C(O)=O
Name:(2~{S})-2-[[(2~{S})-1-(1-adamantylamino)-3-cyclohexyl-1-oxidanylidene-propan-2-yl]sulfamoylamino]-6-azanyl-hexanoic acid;
tafCPB
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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