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BioLiP

PDB CCD ID: YVD
Number of entries in BioLiP: 2
Chemical formula: C29 H36 F2 N4 O5
InChI: InChI=1S/C29H36F2N4O5/c1-2-40-26(36)12-11-23(17-20-13-14-33-27(20)37)34-29(39)25(16-19-5-9-22(31)10-6-19)35-28(38)24(32)15-18-3-7-21(30)8-4-18/h3-10,20,23-25H,2,11-17,32H2,1H3,(H,33,37)(H,34,39)(H,35,38)/t20-,23+,24+,25-/m0/s1
InChIKey: WOTTZMBQRDTTCI-KTJVCJKDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccc(cc2)F)NC(=O)C(Cc3ccc(cc3)F)N
CACTVS 3.385CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccc(F)cc2)NC(=O)[CH](N)Cc3ccc(F)cc3
ACDLabs 12.01Fc1ccc(cc1)CC(N)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC
OpenEye OEToolkits 2.0.7CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H](Cc3ccc(cc3)F)N
CACTVS 3.385CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](N)Cc3ccc(F)cc3
Name:4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide
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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