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BioLiP

PDB CCD ID: YP9
Number of entries in BioLiP: 1
Chemical formula: C25 H23 N5 O3
InChI: InChI=1S/C25H23N5O3/c1-33-23-10-17(8-15-4-2-3-5-20(15)23)25(32)30-13-18-11-29(12-19(18)14-30)24(31)16-6-7-21-22(9-16)27-28-26-21/h2-10,18-19H,11-14H2,1H3,(H,26,27,28)/t18-,19-/m0/s1
InChIKey: OFGYEQIUHWWSBV-OALUTQOASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc2ccccc12)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6[nH]nnc6c5
CACTVS 3.385COc1cc(cc2ccccc12)C(=O)N3C[CH]4CN(C[CH]4C3)C(=O)c5ccc6[nH]nnc6c5
OpenEye OEToolkits 2.0.7COc1cc(cc2c1cccc2)C(=O)N3C[C@@H]4CN(C[C@H]4C3)C(=O)c5ccc6c(c5)nn[nH]6
ACDLabs 12.01COc1cc(cc2ccccc21)C(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
OpenEye OEToolkits 2.0.7COc1cc(cc2c1cccc2)C(=O)N3CC4CN(CC4C3)C(=O)c5ccc6c(c5)nn[nH]6
Name:[(3aS,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](4-methoxynaphthalen-2-yl)methanone
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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