SEQ2FUN

BioLiP

PDB CCD ID: BQG
Number of entries in BioLiP: 2
Chemical formula: C63 H80 N11 O10 P S
InChI: InChI=1S/C63H80N11O10PS/c64-62(65)67-36-20-34-57(85(81,83-46-25-10-3-11-26-46)84-47-27-12-4-13-28-47)73-60(78)51(38-45-39-68-49-30-16-15-29-48(45)49)70-61(79)52(41-82-40-44-23-8-2-9-24-44)71-59(77)50(37-43-21-6-1-7-22-43)69-56(76)33-14-5-19-35-66-55(75)32-18-17-31-54-58-53(42-86-54)72-63(80)74-58/h1-4,6-13,15-16,21-30,45,50-54,57-58,68H,5,14,17-20,31-42H2,(H,66,75)(H,69,76)(H,70,79)(H,71,77)(H,73,78)(H4,64,65,67)(H2,72,74,80)/t45-,50-,51+,52+,53?,54?,57-,58?/m1/s1
InChIKey: BHJHSDZSFPCDTE-HUFVZHETSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1ccc(cc1)CC(C(=O)NC(COCc2ccccc2)C(=O)NC(CC3CNc4c3cccc4)C(=O)NC(CCCNC(=N)N)P(=O)(Oc5ccccc5)Oc6ccccc6)NC(=O)CCCCCNC(=O)CCCCC7C8C(CS7)NC(=O)N8
CACTVS 3.385NC(=N)NCCC[C@H](NC(=O)[C@H](C[C@@H]1CNc2ccccc12)NC(=O)[C@H](COCc3ccccc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)[P](=O)(Oc7ccccc7)Oc8ccccc8
CACTVS 3.385NC(=N)NCCC[CH](NC(=O)[CH](C[CH]1CNc2ccccc12)NC(=O)[CH](COCc3ccccc3)NC(=O)[CH](Cc4ccccc4)NC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)[P](=O)(Oc7ccccc7)Oc8ccccc8
OpenEye OEToolkits 3.1.0.0[H]/N=C(\N)/NCCC[C@H](NC(=O)[C@H](C[C@@H]1CNc2c1cccc2)NC(=O)[C@H](COCc3ccccc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)CCCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6)P(=O)(Oc7ccccc7)Oc8ccccc8
Name:(2~{R})-~{N}-[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]-2-formamido-3-phenyl-propanamide
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).