SEQ2FUN

BioLiP

PDB CCD ID: A1BFE
Number of entries in BioLiP: 7
Chemical formula: C25 H32 F3 N5 O4
InChI: InChI=1S/C25H32F3N5O4/c1-24(2,3)19(32-23(37)25(26,27)28)22(36)33-13-16-7-5-4-6-14(16)11-18(33)21(35)31-17(12-29)10-15-8-9-30-20(15)34/h4-7,12,15,17-19,29H,8-11,13H2,1-3H3,(H,30,34)(H,31,35)(H,32,37)/t15-,17-,18-,19+/m0/s1
InChIKey: PFRRKDXMXGNRNI-DSLXNQLJSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52FC(F)(F)C(=O)NC(C(=O)N1Cc2ccccc2CC1C(=O)NC(C=N)CC1CCNC1=O)C(C)(C)C
OpenEye OEToolkits 3.1.0.0[H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F
CACTVS 3.385CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N
OpenEye OEToolkits 3.1.0.0CC(C)(C)C(C(=O)N1Cc2ccccc2CC1C(=O)NC(CC3CCNC3=O)C=N)NC(=O)C(F)(F)F
CACTVS 3.385CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1Cc2ccccc2C[CH]1C(=O)N[CH](C[CH]3CCNC3=O)C=N
Name:(3S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-2-[3-methyl-N-(trifluoroacetyl)-L-valyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
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).