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BioLiP

PDB CCD ID: NOL
Number of entries in BioLiP: 4
Chemical formula: C32 H50 N4 O7
InChI: InChI=1S/C32H50N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,21-22,24-27,37H,5,7-8,11-12,15-20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24+,25+,26+,27+/m1/s1
InChIKey: YIWYOEOSWRXENJ-FFXRMZKPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C
CACTVS 3.341C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CO)C[CH]3CCNC3=O
OpenEye OEToolkits 1.5.0C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C
CACTVS 3.341C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(CC2C(=O)NCC2)CO)CC3CCCCC3)C(OC(C)(C)C)C
Name:N-[(BENZYLOXY)CARBONYL]-O-(TERT-BUTYL)-L-THREONYL-3-CYCLOHEXYL-N-[(1S)-2-HYDROXY-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}ETHYL]-L-ALANINAMIDE
ZINC: ZINC000016052090
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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