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BioLiP

PDB CCD ID: NMP
Number of entries in BioLiP: 1
Chemical formula: C17 H32 N6 O3 S
InChI: InChI=1S/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/t11-,14+/m0/s1
InChIKey: YLLNYDDZOMCFDE-SMDDNHRTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[CH](NC(=O)CNC(=O)[CH](NC(N)=N)C1CCCCC1)C(=O)NCCCS
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)NCCCS)NC(=O)CNC(=O)[C@@H](C1CCCCC1)NC(=N)N
CACTVS 3.341C[C@H](NC(=O)CNC(=O)[C@H](NC(N)=N)C1CCCCC1)C(=O)NCCCS
OpenEye OEToolkits 1.5.0CC(C(=O)NCCCS)NC(=O)CNC(=O)C(C1CCCCC1)NC(=N)N
ACDLabs 10.04O=C(NCCCS)C(NC(=O)CNC(=O)C(NC(=[N@H])N)C1CCCCC1)C
Name:2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE
DrugBank: DB04278
ZINC: ZINC000015677257
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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