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BioLiP

PDB CCD ID: YRE
Number of entries in BioLiP: 18
Chemical formula: C32 H47 N5 O6
InChI: InChI=1S/C32H47N5O6/c38-29-12-6-14-37(29)28-22-23-7-5-10-25(21-23)43-18-4-3-11-26(30(39)33-24-8-1-2-9-24)34-31(40)27(35-32(28)41)13-15-36-16-19-42-20-17-36/h5,7,10,21,24,26-28H,1-4,6,8-9,11-20,22H2,(H,33,39)(H,34,40)(H,35,41)/t26-,27-,28-/m0/s1
InChIKey: UGEFECOTMZPOER-KCHLEUMXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1CCCN1[CH]2Cc3cccc(OCCCC[CH](NC(=O)[CH](CCN4CCOCC4)NC2=O)C(=O)NC5CCCC5)c3
OpenEye OEToolkits 2.0.7c1cc2cc(c1)OCCCCC(NC(=O)C(NC(=O)C(C2)N3CCCC3=O)CCN4CCOCC4)C(=O)NC5CCCC5
ACDLabs 12.01O=C1CCCN1C1Cc2cccc(OCCCCC(NC(=O)C(CCN3CCOCC3)NC1=O)C(=O)NC1CCCC1)c2
CACTVS 3.385O=C1CCCN1[C@H]2Cc3cccc(OCCCC[C@H](NC(=O)[C@H](CCN4CCOCC4)NC2=O)C(=O)NC5CCCC5)c3
OpenEye OEToolkits 2.0.7c1cc2cc(c1)OCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C2)N3CCCC3=O)CCN4CCOCC4)C(=O)NC5CCCC5
Name:(7S,10S,13S)-N-cyclopentyl-10-[2-(morpholin-4-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide
ChEMBL: CHEMBL5173314
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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