SEQ2FUN

BioLiP

PDB CCD ID: A1ARA
Number of entries in BioLiP: 1
Chemical formula: C34 H39 F N6 O5
InChI: InChI=1S/C34H39FN6O5/c1-18-27(37-20(3)29(18)40-32(44)28-17-41(14-13-36-28)33(45)46-34(4,5)6)16-25-24-15-22(9-12-26(24)39-31(25)43)30(42)38-19(2)21-7-10-23(35)11-8-21/h7-12,15-16,19,28,36-37H,13-14,17H2,1-6H3,(H,38,42)(H,39,43)(H,40,44)/t19-,28-/m1/s1
InChIKey: BISREQDPCIZZMG-WHLCRQNOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1NC(=O)[C@H]2CN(CCN2)C(=O)OC(C)(C)C)C)/C=C\3/c4cc(ccc4NC3=O)C(=O)N[C@H](C)c5ccc(cc5)F
CACTVS 3.385C[C@@H](NC(=O)c1ccc2NC(=O)C(=C\c3[nH]c(C)c(NC(=O)[C@H]4CN(CCN4)C(=O)OC(C)(C)C)c3C)/c2c1)c5ccc(F)cc5
CACTVS 3.385C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[nH]c(C)c(NC(=O)[CH]4CN(CCN4)C(=O)OC(C)(C)C)c3C)c2c1)c5ccc(F)cc5
ACDLabs 12.01Fc1ccc(cc1)C(C)NC(=O)c1ccc2NC(=O)C(=C/c3[NH]c(C)c(NC(=O)C4CN(CCN4)C(=O)OC(C)(C)C)c3C)\c2c1
OpenEye OEToolkits 2.0.7Cc1c([nH]c(c1NC(=O)C2CN(CCN2)C(=O)OC(C)(C)C)C)C=C3c4cc(ccc4NC3=O)C(=O)NC(C)c5ccc(cc5)F
Name:tert-butyl (3R)-3-({5-[(Z)-(5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl}carbamoyl)piperazine-1-carboxylate
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).