SEQ2FUN

BioLiP

PDB CCD ID: A1JH1
Number of entries in BioLiP: 8
Chemical formula: C52 H64 N12 O6 S2
InChI: InChI=1S/C52H64N12O6S2/c1-30-27-62(22-9-23-63(30)49-55-20-16-36(58-49)44-60-48(70-61-44)51(6)17-7-10-38-40(51)35(25-53)43(54)72-38)21-8-11-39(66)52(18-19-52)47(69)59-42(50(3,4)5)46(68)64-28-34(65)24-37(64)45(67)56-26-32-12-14-33(15-13-32)41-31(2)57-29-71-41/h12-16,20,29-30,34,37,42,65H,7-11,17-19,21-24,26-28,54H2,1-6H3,(H,56,67)(H,59,69)/t30-,34+,37-,42+,51-/m0/s1
InChIKey: UAFPJAPDACDHGY-IOXAJLSUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C4(CC4)C(=O)CCCN5CCCN([C@H](C5)C)c6nccc(n6)c7nc(on7)[C@]8(CCCc9c8c(c(s9)N)C#N)C)O
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C4(CC4)C(=O)CCCN5CCCN(C(C5)C)c6nccc(n6)c7nc(on7)C8(CCCc9c8c(c(s9)N)C#N)C)O
CACTVS 3.385C[CH]1CN(CCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45)CCCC(=O)C6(CC6)C(=O)N[CH](C(=O)N7C[CH](O)C[CH]7C(=O)NCc8ccc(cc8)c9scnc9C)C(C)(C)C
CACTVS 3.385C[C@H]1CN(CCCN1c2nccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45)CCCC(=O)C6(CC6)C(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)NCc8ccc(cc8)c9scnc9C)C(C)(C)C
Name:(2~{S},4~{R})-1-[(2~{S})-2-[[1-[4-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butanoyl]cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-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).