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BioLiP

PDB CCD ID: A1ICP
Number of entries in BioLiP: 2
Chemical formula: C23 H34 N6 O7
InChI: InChI=1S/C23H34N6O7/c1-23(2,3)36-22(35)28-15-10-25-11-29(21(15)34)16(8-12-4-5-12)20(33)27-14(17(30)18(24)31)9-13-6-7-26-19(13)32/h10-14,16-17,30H,4-9H2,1-3H3,(H2,24,31)(H,26,32)(H,27,33)(H,28,35)/t13-,14+,16-,17+/m0/s1
InChIKey: QIVRQJJOLGOJTC-HDEZJCGLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CN=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(C(=O)N)O
CACTVS 3.385CC(C)(C)OC(=O)NC1=CN=CN([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)C(N)=O)C1=O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CN=CN(C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)N)O
CACTVS 3.385CC(C)(C)OC(=O)NC1=CN=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(N)=O)C1=O
Name:~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-6-oxidanylidene-pyrimidin-5-yl]carbamate
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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