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BioLiP

PDB CCD ID: O0E
Number of entries in BioLiP: 1
Chemical formula: C25 H29 N7 O4
InChI: InChI=1S/C25H29N7O4/c1-14(22(27)33)30-24(35)21-7-4-8-32(21)25(36)20(11-17-12-28-13-29-17)31-23(34)18-9-15-5-2-3-6-16(15)10-19(18)26/h2-3,5-6,9-10,12-14,20-21H,4,7-8,11,26H2,1H3,(H2,27,33)(H,28,29)(H,30,35)(H,31,34)/t14-,20-,21-/m0/s1
InChIKey: ZPEDIFPSGYUDLA-WVFSVQOHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C(=O)N)NC(=O)C1CCCN1C(=O)C(Cc2c[nH]cn2)NC(=O)c3cc4ccccc4cc3N
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]cn2)NC(=O)c3cc4ccccc4cc3N
CACTVS 3.385C[CH](NC(=O)[CH]1CCCN1C(=O)[CH](Cc2c[nH]cn2)NC(=O)c3cc4ccccc4cc3N)C(N)=O
CACTVS 3.385C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc2c[nH]cn2)NC(=O)c3cc4ccccc4cc3N)C(N)=O
Name:(2~{S})-1-[(2~{S})-2-[(3-azanylnaphthalen-2-yl)carbonylamino]-3-(1~{H}-imidazol-4-yl)propanoyl]-~{N}-[(2~{S})-1-azanyl-1-oxidanylidene-propan-2-yl]pyrrolidine-2-carboxamide
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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