SEQ2FUN

BioLiP

PDB CCD ID: 5MR
Number of entries in BioLiP: 2
Chemical formula: C30 H29 N4 O5 P
InChI: InChI=1S/C30H29N4O5P/c31-29(35)28(16-21-18-32-26-14-8-7-13-25(21)26)33-30(36)22(19-40(37,38)24-11-5-2-6-12-24)15-23-17-27(34-39-23)20-9-3-1-4-10-20/h1-14,17-18,22,28,32H,15-16,19H2,(H2,31,35)(H,33,36)(H,37,38)/t22-,28+/m1/s1
InChIKey: NVKXUGMYWINPEL-DFHRPNOPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc3onc(c3)c4ccccc4)C[P@@](O)(=O)c5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc(on2)C[C@H](C[P@@](=O)(c3ccccc3)O)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)N
ACDLabs 10.04O=C(N)C(NC(=O)C(CP(=O)(O)c1ccccc1)Cc3onc(c2ccccc2)c3)Cc5c4ccccc4nc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc(on2)CC(CP(=O)(c3ccccc3)O)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)N
CACTVS 3.341NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](Cc3onc(c3)c4ccccc4)C[P](O)(=O)c5ccccc5
Name:NALPHA-{(2S)-3-[(S)-HYDROXY(PHENYL)PHOSPHORYL]-2-[(3-PHENYLISOXAZOL-5-YL)METHYL]PROPANOYL}-L-TRYPTOPHANAMIDE
ZINC: ZINC000016052324
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).