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BioLiP

PDB CCD ID: UIR
Number of entries in BioLiP: 3
Chemical formula: C27 H30 N4 O3
InChI: InChI=1S/C27H30N4O3/c28-26(29)18-8-6-17(7-9-18)25-23-22(19-2-1-11-30(19)25)24(16-4-5-16)31(27(23)32)13-15-3-10-20-21(12-15)34-14-33-20/h3,6-10,12,16,19,22-25H,1-2,4-5,11,13-14H2,(H3,28,29)/t19-,22-,23-,24+,25-/m0/s1
InChIKey: XYMBMAVAMICSMV-FTSNLURZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2CCC4)[C@H](N(C3=O)Cc5ccc6c(c5)OCO6)C7CC7)C(=N)N
OpenEye OEToolkits 1.5.0c1cc(ccc1C2C3C(C4N2CCC4)C(N(C3=O)Cc5ccc6c(c5)OCO6)C7CC7)C(=N)N
ACDLabs 10.04O=C2N(C(C1CC1)C5C2C(c3ccc(C(=[N@H])N)cc3)N4CCCC45)Cc6ccc7OCOc7c6
CACTVS 3.341NC(=N)c1ccc(cc1)[CH]2[CH]3[CH]([CH]4CCCN24)[CH](C5CC5)N(Cc6ccc7OCOc7c6)C3=O
CACTVS 3.341NC(=N)c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4CCCN24)[C@@H](C5CC5)N(Cc6ccc7OCOc7c6)C3=O
Name:(1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YL-1-CYCLOPROPYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROLIZIN-4-YL)-BENZAMIDINE
ZINC: ZINC000003832149
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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