SEQ2FUN

BioLiP

PDB CCD ID: A1H9Z
Number of entries in BioLiP: 2
Chemical formula: C25 H36 F N5 O7
InChI: InChI=1S/C25H36FN5O7/c1-25(2,3)38-24(37)30-17-11-15(26)12-31(23(17)36)18(9-13-5-6-13)21(34)29-16(19(32)22(35)27-4)10-14-7-8-28-20(14)33/h11-14,16,18-19,32H,5-10H2,1-4H3,(H,27,35)(H,28,33)(H,29,34)(H,30,37)/t14-,16-,18-,19+/m0/s1
InChIKey: ZGDGTWIETIEHBK-OYSPMZIOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CC(=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](C(=O)NC)O)F
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC1=CC(=CN(C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)NC)O)F
CACTVS 3.385CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=C(F)C=C(NC(=O)OC(C)(C)C)C3=O
CACTVS 3.385CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=C(F)C=C(NC(=O)OC(C)(C)C)C3=O
Name:tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-5-fluoranyl-2-oxidanylidene-pyridin-3-yl]carbamate
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).