SEQ2FUN

BioLiP

PDB CCD ID: A1H9H
Number of entries in BioLiP: 4
Chemical formula: C64 H91 N11 O7 S
InChI: InChI=1S/C64H91N11O7S/c1-44-59(46(3)82-70-44)50-24-27-54-53(38-50)68-56(28-21-47-19-25-52(26-20-47)81-37-15-30-71(7)8)74(54)36-35-72-31-33-73(34-32-72)42-58(78)65-29-14-12-10-9-11-13-16-57(77)69-61(64(4,5)6)63(80)75-41-51(76)39-55(75)62(79)66-40-48-17-22-49(23-18-48)60-45(2)67-43-83-60/h17-20,22-27,38,43,45,51,55,61,76,83H,9-16,21,28-37,39-42H2,1-8H3,(H,65,78)(H,66,79)(H,69,77)/t45?,51-,55+,61-/m1/s1
InChIKey: SLAFFBHMXMQEFJ-RVARQPPYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC1N=C[SH]=C1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)CCCCCCCCNC(=O)CN4CCN(CC4)CCn5c(CCc6ccc(OCCCN(C)C)cc6)nc7cc(ccc57)c8c(C)onc8C)C(C)(C)C)cc2
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCCCCCCCC(=O)NC(C(=O)N5CC(CC5C(=O)NCc6ccc(cc6)C7=SC=NC7C)O)C(C)(C)C)CCc8ccc(cc8)OCCCN(C)C
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCN(CC4)CC(=O)NCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCc6ccc(cc6)C7=SC=NC7C)O)C(C)(C)C)CCc8ccc(cc8)OCCCN(C)C
CACTVS 3.385CC1N=C[SH]=C1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)CCCCCCCCNC(=O)CN4CCN(CC4)CCn5c(CCc6ccc(OCCCN(C)C)cc6)nc7cc(ccc57)c8c(C)onc8C)C(C)(C)C)cc2
Name:(2S,4R)-1-[(2S)-2-[9-[2-[4-[2-[2-[2-[4-[3-(dimethylamino)propoxy]phenyl]ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]ethyl]piperazin-1-yl]ethanoylamino]nonanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-4H-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-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).