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BioLiP Library

PDB CCD ID: C8S
Number of entries in BioLiP: 2
Chemical formula: C18 H29 N3 O3
InChI: InChI=1S/C18H29N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-9,19-20H2/t10-,11-,12+,13+,14-,16-,17+,18-/m1/s1
InChIKey: NFCLGRKAEZJOPE-KAARGAEXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C34CC5C[C@](O)(C[C@](O)(C5)C3)C4
OpenEye OEToolkits 2.0.6C1C2CC2N(C1CN)C(=O)C(C34CC5CC(C3)(CC(C5)(C4)O)O)N
OpenEye OEToolkits 2.0.6C1[C@@H]2C[C@@H]2N([C@@H]1CN)C(=O)[C@H](C34CC5C[C@](C3)(C[C@@](C5)(C4)O)O)N
CACTVS 3.385NC[CH]1C[CH]2C[CH]2N1C(=O)[CH](N)C34CC5C[C](O)(C[C](O)(C5)C3)C4
ACDLabs 12.01C1C2(CC3(CC1(CC(C2)C3)C(N)C(N4C(CC5C4C5)CN)=O)O)O
Name:(2S)-2-amino-1-[(1S,3S,5S)-3-(aminomethyl)-2-azabicyclo[3.1.0]hexan-2-yl]-2-[(1r,3R,5S,7S)-3,5-dihydroxytricyclo[3.3.1.1~3,7~]decan-1-yl]ethan-1-one
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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