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BioLiP

PDB CCD ID: V64
Number of entries in BioLiP: 1
Chemical formula: C29 H48 N6 O7
InChI: InChI=1S/C29H48N6O7/c1-29(2,3)42-28(40)33-21-13-15-25-35-34-24(41-25)11-7-8-16-30-23(37)14-12-20(18-36)31-27(39)22(32-26(21)38)17-19-9-5-4-6-10-19/h19-22,36H,4-18H2,1-3H3,(H,30,37)(H,31,39)(H,32,38)(H,33,40)/t20-,21-,22-/m0/s1
InChIKey: GGHACTZVDKMERX-FKBYEOEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N[C@H]1CCc2oc(CCCCNC(=O)CC[C@@H](CO)NC(=O)[C@H](CC3CCCCC3)NC1=O)nn2
ACDLabs 12.01O=C(OC(C)(C)C)NC1C(=O)NC(C(NC(CCC(NCCCCc2nnc(CC1)o2)=O)CO)=O)CC3CCCCC3
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)NC1CCc2nnc(o2)CCCCNC(=O)CCC(NC(=O)C(NC1=O)CC3CCCCC3)CO
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)N[C@H]1CCc2nnc(o2)CCCCNC(=O)CC[C@H](NC(=O)[C@@H](NC1=O)CC3CCCCC3)CO
CACTVS 3.385CC(C)(C)OC(=O)N[CH]1CCc2oc(CCCCNC(=O)CC[CH](CO)NC(=O)[CH](CC3CCCCC3)NC1=O)nn2
Name:tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate
ZINC: ZINC000263620457
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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