SEQ2FUN

BioLiP

PDB CCD ID: A1A6J
Number of entries in BioLiP: 2
Chemical formula: C36 H44 N8 O4
InChI: InChI=1S/C36H44N8O4/c1-6-44-16-15-31(41-44)28-18-26(17-27(19-28)29-20-37-42(5)21-29)24(2)38-35(48)30-10-8-7-9-25(30)11-12-32(45)39-40-33(46)13-14-34(47)43-22-36(3,4)23-43/h7-10,15-21,24H,6,11-14,22-23H2,1-5H3,(H,38,48)(H,39,45)(H,40,46)/t24-/m1/s1
InChIKey: RZEHDNPIDQHEJC-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCn1ccc(n1)c2cc(cc(c2)[C@@H](C)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)N4CC(C4)(C)C)c5cnn(c5)C
ACDLabs 14.52CCn1ccc(n1)c1cc(cc(c1)c1cn(C)nc1)C(C)NC(=O)c1ccccc1CCC(=O)NNC(=O)CCC(=O)N1CC(C)(C)C1
OpenEye OEToolkits 2.0.7CCn1ccc(n1)c2cc(cc(c2)C(C)NC(=O)c3ccccc3CCC(=O)NNC(=O)CCC(=O)N4CC(C4)(C)C)c5cnn(c5)C
CACTVS 3.385CCn1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[CH](C)NC(=O)c4ccccc4CCC(=O)NNC(=O)CCC(=O)N5CC(C)(C)C5
CACTVS 3.385CCn1ccc(n1)c2cc(cc(c2)c3cnn(C)c3)[C@@H](C)NC(=O)c4ccccc4CCC(=O)NNC(=O)CCC(=O)N5CC(C)(C)C5
Name:2-(3-{2-[4-(3,3-dimethylazetidin-1-yl)-4-oxobutanoyl]hydrazin-1-yl}-3-oxopropyl)-N-{(1R)-1-[(3P,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}benzamide;
Jun13567, bound form
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).