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BioLiP

PDB CCD ID: MIJ
Number of entries in BioLiP: 1
Chemical formula: C28 H35 N5 O6
InChI: InChI=1S/C28H35N5O6/c1-29-27(38)24(35)21(16-19-11-12-30-25(19)36)32-26(37)22(14-18-9-10-18)33-13-5-8-20(28(33)39)31-23(34)15-17-6-3-2-4-7-17/h2-8,13,18-19,21-22,24,35H,9-12,14-16H2,1H3,(H,29,38)(H,30,36)(H,31,34)(H,32,37)/t19-,21-,22-,24+/m0/s1
InChIKey: QZDBNMWKNRLEHS-NRTAZHGZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)C(C(CC1CCNC1=O)NC(=O)C(CC2CC2)N3C=CC=C(C3=O)NC(=O)Cc4ccccc4)O
CACTVS 3.385CNC(=O)[C@H](O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(NC(=O)Cc4ccccc4)C3=O
OpenEye OEToolkits 2.0.7CNC(=O)[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(C3=O)NC(=O)Cc4ccccc4)O
CACTVS 3.385CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)Cc4ccccc4)C3=O
Name:(2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(2-phenylethanoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide
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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