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BioLiP Library

PDB CCD ID: 800
Number of entries in BioLiP: 2
Chemical formula: C27 H39 N5 O5
InChI: InChI=1S/C27H39N5O5/c1-15(2)11-21(25(35)29-19(14-33)12-18-9-10-28-24(18)34)31-27(37)23(16(3)4)32-26(36)22-13-17-7-5-6-8-20(17)30-22/h5-8,13,15-16,18-19,21,23,30,33H,9-12,14H2,1-4H3,(H,28,34)(H,29,35)(H,31,37)(H,32,36)/t18-,19-,21-,23-/m0/s1
InChIKey: XLMZOOXPIUOPPM-YDWJEQILSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C(C)C)NC(=O)c2cc3ccccc3[nH]2
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)[C@H](C(C)C)NC(=O)c2cc3ccccc3[nH]2
ACDLabs 12.01CC(C)C(NC(=O)c1cc2ccccc2[NH]1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)CO
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](NC(=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N[CH](CO)C[CH]3CCNC3=O
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
Name:N-(1H-indole-2-carbonyl)-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
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)(download the PDF file).
  • 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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