SEQ2FUN

BioLiP

PDB CCD ID: N7N
Number of entries in BioLiP: 2
Chemical formula: C25 H30 N4 O6
InChI: InChI=1S/C25H30N4O6/c30-14-16(13-21(31)32)27-23(33)20-10-9-17-6-2-4-8-19(25(35)29(17)20)28-24(34)22-18-7-3-1-5-15(18)11-12-26-22/h1,3,5,7,11-12,16-17,19-20,30H,2,4,6,8-10,13-14H2,(H,27,33)(H,28,34)(H,31,32)/t16-,17-,19-,20-/m0/s1
InChIKey: AVBDMGZDLMBHDP-ZULIPRJHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ccnc2C(=O)NC3CCCCC4CCC(N4C3=O)C(=O)NC(CC(=O)O)CO
CACTVS 3.385OC[CH](CC(O)=O)NC(=O)[CH]1CC[CH]2CCCC[CH](NC(=O)c3nccc4ccccc34)C(=O)N12
OpenEye OEToolkits 2.0.6c1ccc2c(c1)ccnc2C(=O)N[C@H]3CCCC[C@H]4CC[C@H](N4C3=O)C(=O)N[C@@H](CC(=O)O)CO
CACTVS 3.385OC[C@H](CC(O)=O)NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12
Name:(3~{S})-3-[[(3~{S},6~{S},10~{a}~{S})-6-(isoquinolin-1-ylcarbonylamino)-5-oxidanylidene-2,3,6,7,8,9,10,10~{a}-octahydro-1~{H}-pyrrolo[1,2-a]azocin-3-yl]carbonylamino]-4-oxidanyl-butanoic acid
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).