SEQ2FUN

BioLiP

PDB CCD ID: QH0
Number of entries in BioLiP: 1
Chemical formula: C22 H32 N4 O6
InChI: InChI=1S/C22H32N4O6/c1-15(2)12-19(25-22(29)32-14-16-6-4-3-5-7-16)21(28)24-18(9-11-26(30)31)13-17-8-10-23-20(17)27/h3-7,15,17-19H,8-14H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t17-,18-,19+/m1/s1
InChIKey: AHDULYSHSMKYBB-QRVBRYPASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC[N+]([O-])=O)C[C@H]2CCNC2=O
OpenEye OEToolkits 3.1.0.0CC(C)C[C@@H](C(=O)N[C@H](CC[N+](=O)[O-])C[C@H]1CCNC1=O)NC(=O)OCc2ccccc2
OpenEye OEToolkits 3.1.0.0CC(C)CC(C(=O)NC(CC[N+](=O)[O-])CC1CCNC1=O)NC(=O)OCc2ccccc2
CACTVS 3.385CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC[N+]([O-])=O)C[CH]2CCNC2=O
Name:(phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-nitro-1-[(3R)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate
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).