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BioLiP

PDB CCD ID: YVA
Number of entries in BioLiP: 2
Chemical formula: C28 H35 N3 O5
InChI: InChI=1S/C28H35N3O5/c1-3-19-5-7-20(8-6-19)11-13-25(32)31-24(17-21-9-10-21)28(35)30-23(12-14-26(33)36-4-2)18-22-15-16-29-27(22)34/h1,5-8,11,13,21-24H,4,9-10,12,14-18H2,2H3,(H,29,34)(H,30,35)(H,31,32)/b13-11+/t22-,23+,24-/m0/s1
InChIKey: JMWBRPAKKKBHFQ-NQRMBFEXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)C=Cc3ccc(cc3)C#C
ACDLabs 12.01C#Cc1ccc(cc1)/C=C/C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC
OpenEye OEToolkits 2.0.7CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC2CC2)NC(=O)C=Cc3ccc(cc3)C#C
CACTVS 3.385CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)\C=C\c3ccc(cc3)C#C
OpenEye OEToolkits 2.0.7CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)/C=C/c3ccc(cc3)C#C
Name:ethyl (4R)-4-({3-cyclopropyl-N-[(2E)-3-(4-ethynylphenyl)prop-2-enoyl]-L-alanyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
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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