SEQ2FUN

BioLiP

PDB CCD ID: QDX
Number of entries in BioLiP: 3
Chemical formula: C37 H40 N8 O10
InChI: InChI=1S/C37H40N8O10/c38-33-43-30-26(42-34(39)45-14-11-36(52,53)37(30,45)44-33)18-54-35(51)41-13-4-2-1-3-12-40-31(48)19-5-8-22(32(49)50)25(15-19)29-23-9-6-20(46)16-27(23)55-28-17-21(47)7-10-24(28)29/h5-10,15-17,26,30,46,52-53H,1-4,11-14,18H2,(H2,39,42)(H,40,48)(H,41,51)(H,49,50)(H3,38,43,44)/t26-,30-,37-/m0/s1
InChIKey: QYIDXDKVZLZDCC-FLQVHQRGSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NC=1NC2C(N=C(N)N3CCC(O)(O)C23N=1)COC(=O)NCCCCCCNC(=O)c1cc(C=2c3ccc(O)cc3OC3=CC(=O)C=CC=23)c(cc1)C(=O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=O)NCCCCCCNC(=O)OCC2C3C4(C(CCN4C(=N2)N)(O)O)N=C(N3)N)C5=C6C=CC(=O)C=C6Oc7c5ccc(c7)O)C(=O)O
CACTVS 3.385NC1=N[C@@]23[C@@H](N1)[C@H](COC(=O)NCCCCCCNC(=O)c4ccc(C(O)=O)c(c4)C5=C6C=CC(=O)C=C6Oc7cc(O)ccc57)N=C(N)N2CCC3(O)O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C(=O)NCCCCCCNC(=O)OC[C@H]2[C@H]3[C@]4(C(CCN4C(=N2)N)(O)O)N=C(N3)N)C5=C6C=CC(=O)C=C6Oc7c5ccc(c7)O)C(=O)O
CACTVS 3.385NC1=N[C]23[CH](N1)[CH](COC(=O)NCCCCCCNC(=O)c4ccc(C(O)=O)c(c4)C5=C6C=CC(=O)C=C6Oc7cc(O)ccc57)N=C(N)N2CCC3(O)O
Name:(2P)-4-({6-[({[(3aS,4R,7R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methoxy}carbonyl)amino]hexyl}carbamoyl)-2-{[4aP,9(9a)P]-6-hydroxy-3-oxo-3H-xanthen-9-yl}benzoic acid
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).