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BioLiP

PDB CCD ID: VG7
Number of entries in BioLiP: 1
Chemical formula: C29 H40 N4 O3
InChI: InChI=1S/C29H40N4O3/c1-2-30-24-17-22(18-25(19-24)33-15-9-14-28(33)35)29(36)32-26(16-21-10-5-3-6-11-21)27(34)20-31-23-12-7-4-8-13-23/h3,5-6,10-11,17-19,23,26-27,30-31,34H,2,4,7-9,12-16,20H2,1H3,(H,32,36)/t26-,27+/m0/s1
InChIKey: PVDHVIVUNLQJLY-RRPNLBNLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCNc1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC3CCCCC3)N4CCCC4=O
ACDLabs 10.04O=C(NC(Cc1ccccc1)C(O)CNC2CCCCC2)c3cc(cc(c3)N4C(=O)CCC4)NCC
OpenEye OEToolkits 1.5.0CCNc1cc(cc(c1)N2CCCC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@@H](CNC4CCCCC4)O
CACTVS 3.341CCNc1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)CNC3CCCCC3)N4CCCC4=O
OpenEye OEToolkits 1.5.0CCNc1cc(cc(c1)N2CCCC2=O)C(=O)NC(Cc3ccccc3)C(CNC4CCCCC4)O
Name:N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
ChEMBL: CHEMBL252057
ZINC: ZINC000013133641
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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