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BioLiP

PDB CCD ID: JQ0
Number of entries in BioLiP: 0
Chemical formula: C15 H24 N2 O3
InChI: InChI=1S/C15H24N2O3/c1-10(2)8-12-5-4-11-6-7-16-14(11)15(19)17(12)9-13(18)20-3/h4-5,10-12,14,16H,6-9H2,1-3H3/t11-,12-,14-/m0/s1
InChIKey: KCQUGXKVGPVKPA-OBJOEFQTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@@H]1C=C[C@H]2CCN[C@@H]2C(=O)N1CC(=O)OC
CACTVS 3.385COC(=O)CN1[CH](CC(C)C)C=C[CH]2CCN[CH]2C1=O
OpenEye OEToolkits 2.0.7CC(C)CC1C=CC2CCNC2C(=O)N1CC(=O)OC
CACTVS 3.385COC(=O)CN1[C@H](CC(C)C)C=C[C@H]2CCN[C@@H]2C1=O
Name:methyl 2-[(3~{a}~{R},6~{R},8~{a}~{S})-6-(2-methylpropyl)-8-oxidanylidene-1,2,3,3~{a},6,8~{a}-hexahydropyrrolo[2,3-c]azepin-7-yl]ethanoate
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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