SEQ2FUN

BioLiP

PDB CCD ID: A1ALX
Number of entries in BioLiP: 1
Chemical formula: C27 H33 Cl N4 O4
InChI: InChI=1S/C27H33ClN4O4/c1-16(2)12-24(27(35)31-20(15-29)13-19-10-11-30-25(19)33)32-26(34)22-9-6-18(14-23(22)28)17-4-7-21(36-3)8-5-17/h4-9,14-16,19-20,24,29H,10-13H2,1-3H3,(H,30,33)(H,31,35)(H,32,34)/b29-15+/t19-,20+,24-/m1/s1
InChIKey: IAKAOWBZTOTWKP-WPLACLJPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(cc2Cl)c3ccc(cc3)OC
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2Cl)c3ccc(cc3)OC
CACTVS 3.385COc1ccc(cc1)c2ccc(c(Cl)c2)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=N
CACTVS 3.385COc1ccc(cc1)c2ccc(c(Cl)c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N
ACDLabs 12.01COc1ccc(cc1)c1ccc(c(Cl)c1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N
Name:3-chloro-N-[(2R)-1-({(1Z,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide
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).