SEQ2FUN

BioLiP

PDB CCD ID: A1B20
Number of entries in BioLiP: 1
Chemical formula: C27 H40 Cl2 N6 O4
InChI: InChI=1S/C27H40Cl2N6O4/c1-26(2,3)21(34-25(39)35-27(4,5)6)24(38)33-20(12-15-7-8-18(28)19(29)11-15)23(37)32-17(14-30)13-16-9-10-31-22(16)36/h7-8,11,14,16-17,20-21,30H,9-10,12-13H2,1-6H3,(H,31,36)(H,32,37)(H,33,38)(H2,34,35,39)/b30-14-/t16-,17-,20-,21+/m0/s1
InChIKey: DSLMJFKHVGAAPN-MRVYHDRMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(c(c2)Cl)Cl)NC(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C
OpenEye OEToolkits 3.1.0.0CC(C)(C)C(C(=O)NC(Cc1ccc(c(c1)Cl)Cl)C(=O)NC(CC2CCNC2=O)C=N)NC(=O)NC(C)(C)C
CACTVS 3.385CC(C)(C)NC(=O)N[CH](C(=O)N[CH](Cc1ccc(Cl)c(Cl)c1)C(=O)N[CH](C[CH]2CCNC2=O)C=N)C(C)(C)C
CACTVS 3.385CC(C)(C)NC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N)C(C)(C)C
ACDLabs 14.52CC(C)(C)NC(=O)NC(C(=O)NC(Cc1ccc(Cl)c(Cl)c1)C(=O)NC(CC1CCNC1=O)C=N)C(C)(C)C
Name:N-(tert-butylcarbamoyl)-3-methyl-L-valyl-3,4-dichloro-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide
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).