SEQ2FUN

BioLiP

PDB CCD ID: A1IMU
Number of entries in BioLiP: 1
Chemical formula: C27 H34 N6 O6
InChI: InChI=1S/C27H34N6O6/c1-28-25(37)22(34)20(15-17-11-12-29-23(17)35)31-24(36)21(14-16-9-10-16)33-13-5-8-19(26(33)38)32-27(39)30-18-6-3-2-4-7-18/h2-8,13,16-17,20-22,34H,9-12,14-15H2,1H3,(H,28,37)(H,29,35)(H,31,36)(H2,30,32,39)/t17-,20+,21?,22+/m1/s1
InChIKey: KZJFPIFYXVQIAO-UGYVGDFNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)Nc4ccccc4)C3=O
OpenEye OEToolkits 2.0.7CNC(=O)C(C(CC1CCNC1=O)NC(=O)C(CC2CC2)N3C=CC=C(C3=O)NC(=O)Nc4ccccc4)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)Nc4ccccc4)C3=O
OpenEye OEToolkits 2.0.7CNC(=O)[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)N3C=CC=C(C3=O)NC(=O)Nc4ccccc4)O
Name:(2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(phenylcarbamoylamino)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).