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BioLiP

PDB CCD ID: UIZ
Number of entries in BioLiP: 1
Chemical formula: C31 H32 N4 O3
InChI: InChI=1S/C31H32N4O3/c32-30(33)22-11-9-21(10-12-22)29-28-27(23-7-4-14-34(23)29)24(15-19-5-2-1-3-6-19)35(31(28)36)17-20-8-13-25-26(16-20)38-18-37-25/h1-3,5-6,8-13,16,23-24,27-29H,4,7,14-15,17-18H2,(H3,32,33)/t23-,24?,27+,28-,29-/m0/s1
InChIKey: APELQVQIJUTSME-UDOPOUDQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@H]4[N@@]2CCC4)[C@@H](N(C3=O)Cc5ccc6c(c5)OCO6)Cc7ccccc7)\N
CACTVS 3.341NC(=N)c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4CCCN24)[C@H](Cc5ccccc5)N(Cc6ccc7OCOc7c6)C3=O
ACDLabs 10.04O=C2N(C(Cc1ccccc1)C5C2C(c3ccc(C(=[N@H])N)cc3)N4CCCC45)Cc6ccc7OCOc7c6
CACTVS 3.341NC(=N)c1ccc(cc1)[CH]2[CH]3[CH]([CH]4CCCN24)[CH](Cc5ccccc5)N(Cc6ccc7OCOc7c6)C3=O
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc(cc1)C2C3C(C4N2CCC4)C(N(C3=O)Cc5ccc6c(c5)OCO6)Cc7ccccc7)N
Name:(1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL)-1-BENZYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROZILIN-4-YL-BENZAMIDINE
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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