SEQ2FUN

BioLiP

PDB CCD ID: A1B21
Number of entries in BioLiP: 1
Chemical formula: C30 H50 N6 O4
InChI: InChI=1S/C30H50N6O4/c1-28(2,3)22(35-27(40)36-29(4,5)6)25(38)34-23(30-13-17-9-18(14-30)11-19(10-17)15-30)26(39)33-21(16-31)12-20-7-8-32-24(20)37/h16-23,31H,7-15H2,1-6H3,(H,32,37)(H,33,39)(H,34,38)(H2,35,36,40)/b31-16-/t17-,18+,19-,20-,21-,22+,23+,30-/m0/s1
InChIKey: WQRZJGAWMRCVBF-LIUVVVFXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)NC(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C[CH]1CCNC1=O)C=N)C23CC4CC(CC(C4)C2)C3)C(C)(C)C
OpenEye OEToolkits 3.1.0.0CC(C)(C)C(C(=O)NC(C(=O)NC(CC1CCNC1=O)C=N)C23CC4CC(C2)CC(C4)C3)NC(=O)NC(C)(C)C
OpenEye OEToolkits 3.1.0.0[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](C23CC4CC(C2)CC(C4)C3)NC(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C
CACTVS 3.385CC(C)(C)NC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N)C23CC4CC(CC(C4)C2)C3)C(C)(C)C
ACDLabs 14.52CC(C)(C)NC(=O)NC(C(=O)NC(C(=O)NC(CC1CCNC1=O)C=N)C12CC3CC(C1)CC(C3)C2)C(C)(C)C
Name:N-[(1S)-1-[(3R,5R,7R)-adamantan-1-yl]-2-({(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-2-oxoethyl]-N~2~-(tert-butylcarbamoyl)-3-methyl-L-valinamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).