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BioLiP

PDB CCD ID: 5ED
Number of entries in BioLiP: 1
Chemical formula: C27 H36 N4 O6
InChI: InChI=1S/C27H36N4O6/c1-2-37-23(32)11-10-21(17-20-13-15-28-24(20)33)30-25(34)22(16-19-6-4-3-5-7-19)31-27(36)26(35)29-14-12-18-8-9-18/h3-7,10-11,18,20-22H,2,8-9,12-17H2,1H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/t20-,21+,22-/m0/s1
InChIKey: HYAHTJFZAHAFHT-BDTNDASRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(=O)NCCC3CC3
OpenEye OEToolkits 1.9.2CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(=O)NCCC3CC3
ACDLabs 12.01N1CCC(C1=O)CC(NC(C(NC(C(=O)NCCC2CC2)=O)Cc3ccccc3)=O)C=[C@H]C(OCC)=O
OpenEye OEToolkits 1.9.2CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(=O)NCCC3CC3
CACTVS 3.385CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C(=O)NCCC3CC3
Name:ethyl (2Z,4S)-4-[(N-{[(2-cyclopropylethyl)amino](oxo)acetyl}-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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