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BioLiP

PDB CCD ID: 1XW
Number of entries in BioLiP: 0
Chemical formula: C9 H14 N2 O2
InChI: InChI=1S/C9H14N2O2/c12-9(13)7-4-11-6(3-10-7)1-5-2-8(5)11/h5-8,10H,1-4H2,(H,12,13)/t5-,6-,7+,8+/m1/s1
InChIKey: RLXWDLCPQAWTPR-NGJRWZKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1C2CC2N3C1CNC(C3)C(=O)O
ACDLabs 12.01O=C(O)C3NCC1N(C2C(C1)C2)C3
CACTVS 3.385OC(=O)[CH]1CN2[CH](CN1)C[CH]3C[CH]23
CACTVS 3.385OC(=O)[C@@H]1CN2[C@@H](CN1)C[C@@H]3C[C@H]23
OpenEye OEToolkits 1.7.6C1[C@@H]2C[C@@H]2N3[C@H]1CN[C@@H](C3)C(=O)O
Name:(1aS,4S,6aR,7aS)-octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxylic acid
ZINC: ZINC000098208054
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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