SEQ2FUN

BioLiP

PDB CCD ID: A1ALK
Number of entries in BioLiP: 2
Chemical formula: C25 H30 Cl N5 O3
InChI: InChI=1S/C25H30ClN5O3/c1-15(2)9-22(25(34)30-21(12-27)11-18-7-8-29-23(18)32)31-24(33)17-5-3-16(4-6-17)19-10-20(26)14-28-13-19/h3-6,10,12-15,18,21-22,27H,7-9,11H2,1-2H3,(H,29,32)(H,30,34)(H,31,33)/b27-12+/t18-,21+,22+/m1/s1
InChIKey: UXWHDTJOXYLLFG-CUEBCNBESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3cc(cnc3)Cl
CACTVS 3.385CC(C)C[CH](NC(=O)c1ccc(cc1)c2cncc(Cl)c2)C(=O)N[CH](C[CH]3CCNC3=O)C=N
CACTVS 3.385CC(C)C[C@H](NC(=O)c1ccc(cc1)c2cncc(Cl)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3cc(cnc3)Cl
ACDLabs 12.01Clc1cc(cnc1)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N
Name:N~2~-[4-(5-chloropyridin-3-yl)benzoyl]-N-{(1Z,2S)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
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).