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BioLiP

PDB CCD ID: Y3B
Number of entries in BioLiP: 2
Chemical formula: C27 H29 N7 O4
InChI: InChI=1S/C27H29N7O4/c1-27(2,3)25(36)29-22-8-16(10-28)4-5-18(22)15-38-26(37)34-13-19-11-33(12-20(19)14-34)24(35)17-6-7-21-23(9-17)31-32-30-21/h4-9,19-20H,11-15H2,1-3H3,(H,29,36)(H,30,31,32)
InChIKey: KVEPWXPZENHUEG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)C(=O)Nc1cc(ccc1COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)C#N
CACTVS 3.385CC(C)(C)C(=O)Nc1cc(ccc1COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)C#N
OpenEye OEToolkits 2.0.7CC(C)(C)C(=O)Nc1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)c4ccc5c(c4)nn[nH]5)C#N
OpenEye OEToolkits 2.0.7CC(C)(C)C(=O)Nc1cc(ccc1COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5c(c4)nn[nH]5)C#N
ACDLabs 12.01CC(C)(C)C(=O)Nc1cc(C#N)ccc1COC(=O)N1CC2CN(CC2C1)C(=O)c1cc2nn[NH]c2cc1
Name:[4-cyano-2-(2,2-dimethylpropanamido)phenyl]methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate
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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