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BioLiP

PDB CCD ID: 1AD
Number of entries in BioLiP: 1
Chemical formula: C15 H25 N3 O
InChI: InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1
InChIKey: RIKCMKYTGBHVSX-IHRRRGAJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC#C[C@H]1CC[C@H](N1C(=O)[C@H](C2CCCC2)N)CN
OpenEye OEToolkits 1.5.0CC#CC1CCC(N1C(=O)C(C2CCCC2)N)CN
CACTVS 3.341CC#C[CH]1CC[CH](CN)N1C(=O)[CH](N)C2CCCC2
CACTVS 3.341CC#C[C@H]1CC[C@@H](CN)N1C(=O)[C@@H](N)C2CCCC2
ACDLabs 10.04O=C(N1C(C#CC)CCC1CN)C(N)C2CCCC2
Name:(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1-YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE
DrugBank: DB06880
ZINC: ZINC000036470909
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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