SEQ2FUN

BioLiP

PDB CCD ID: A1H9Y
Number of entries in BioLiP: 1
Chemical formula: C24 H35 N5 O6
InChI: InChI=1S/C24H35N5O6/c1-13(2)20(31)27-16-5-4-10-29(24(16)35)18(11-14-6-7-14)22(33)28-17(19(30)23(34)25-3)12-15-8-9-26-21(15)32/h4-5,10,13-15,17-19,30H,6-9,11-12H2,1-3H3,(H,25,34)(H,26,32)(H,27,31)(H,28,33)/t15-,17+,18-,19+/m0/s1
InChIKey: XBTRGWYUGIHXFR-WZGPROSRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)C(=O)NC1=CC=CN(C1=O)C(CC2CC2)C(=O)NC(CC3CCNC3=O)C(C(=O)NC)O
CACTVS 3.385CNC(=O)[C@H](O)[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(NC(=O)C(C)C)C3=O
OpenEye OEToolkits 2.0.7CC(C)C(=O)NC1=CC=CN(C1=O)[C@@H](CC2CC2)C(=O)N[C@H](C[C@@H]3CCNC3=O)[C@H](C(=O)NC)O
CACTVS 3.385CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)C(C)C)C3=O
Name:(2R,3R)-3-[[(2S)-3-cyclopropyl-2-[3-(2-methylpropanoylamino)-2-oxidanylidene-pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide
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).