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BioLiP

PDB CCD ID: 5EB
Number of entries in BioLiP: 2
Chemical formula: C26 H35 N3 O5
InChI: InChI=1S/C26H35N3O5/c1-2-34-24(31)13-11-21(17-20-14-15-27-25(20)32)28-26(33)22(16-19-6-4-3-5-7-19)29-23(30)12-10-18-8-9-18/h3-7,11,13,18,20-22H,2,8-10,12,14-17H2,1H3,(H,27,32)(H,28,33)(H,29,30)/t20-,21+,22-/m0/s1
InChIKey: QRJJXRNUFIJDHO-BDTNDASRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)CCC3CC3
CACTVS 3.385CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC3CC3
ACDLabs 12.01C(Cc1ccccc1)(C(=O)NC(\C=C/C(=O)OCC)CC2C(NCC2)=O)NC(=O)CCC3CC3
OpenEye OEToolkits 1.9.2CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC3CC3
OpenEye OEToolkits 1.9.2CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)CCC3CC3
Name:ethyl (2Z,4S)-4-{[N-(3-cyclopropylpropanoyl)-L-phenylalanyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
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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