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BioLiP

PDB CCD ID: A1ABW
Number of entries in BioLiP: 1
Chemical formula: C16 H20 N2 O3
InChI: InChI=1S/C16H20N2O3/c19-15-14-7-9-18(8-6-13(14)10-17-15)16(20)21-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,17,19)/t13-,14+/m1/s1
InChIKey: YNKIXIFLPXUZOD-KGLIPLIRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1NC[CH]2CCN(CC[CH]12)C(=O)OCc3ccccc3
ACDLabs 12.01O=C(OCc1ccccc1)N1CCC2CNC(=O)C2CC1
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)N2CC[C@@H]3CNC(=O)[C@H]3CC2
CACTVS 3.385O=C1NC[C@H]2CCN(CC[C@H]12)C(=O)OCc3ccccc3
OpenEye OEToolkits 2.0.7c1ccc(cc1)COC(=O)N2CCC3CNC(=O)C3CC2
Name:benzyl (3aS,8aS)-1-oxooctahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate
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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