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BioLiP

PDB CCD ID: 82B
Number of entries in BioLiP: 1
Chemical formula: C26 H30 Br N7 O2
InChI: InChI=1S/C26H30BrN7O2/c1-32-14-18(27)13-21(32)24(35)29-23-19-15-34(26(9-10-26)22(19)30-31-23)25(36)28-20(16-33-11-5-6-12-33)17-7-3-2-4-8-17/h2-4,7-8,13-14,20H,5-6,9-12,15-16H2,1H3,(H,28,36)(H2,29,30,31,35)/t20-/m1/s1
InChIKey: FWWFONGGISSNJV-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(Br)cc1C(=O)Nc2[nH]nc3c2CN(C(=O)N[CH](CN4CCCC4)c5ccccc5)C36CC6
CACTVS 3.385Cn1cc(Br)cc1C(=O)Nc2[nH]nc3c2CN(C(=O)N[C@H](CN4CCCC4)c5ccccc5)C36CC6
OpenEye OEToolkits 1.9.2Cn1cc(cc1C(=O)Nc2c3c(n[nH]2)C4(CC4)N(C3)C(=O)NC(CN5CCCC5)c6ccccc6)Br
ACDLabs 12.01Brc1cc(n(c1)C)C(=O)Nc2c5c(nn2)C6(N(C(=O)NC(c3ccccc3)CN4CCCC4)C5)CC6
OpenEye OEToolkits 1.9.2Cn1cc(cc1C(=O)Nc2c3c(n[nH]2)C4(CC4)N(C3)C(=O)N[C@H](CN5CCCC5)c6ccccc6)Br
Name:3'-{[(4-bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1',4'-dihydro-5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'-carboxamide
ZINC: ZINC000098208588
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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