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BioLiP

PDB CCD ID: 0ZE
Number of entries in BioLiP: 1
Chemical formula: C29 H38 N7 O3 S
InChI: InChI=1S/C29H37N7O3S/c30-28(31)33-16-6-10-21(24(37)26-35-20-9-4-5-11-23(20)40-26)34-25(38)22-13-12-19-14-15-29(32,27(39)36(19)22)17-18-7-2-1-3-8-18/h1-5,7-9,11,19,21-22,24,37H,6,10,12-17,32H2,(H,34,38)(H4,30,31,33)/p+1/t19-,21+,22+,24+,29+/m1/s1
InChIKey: DKILHAQNHIMEGI-ICSWELKVSA-O
SMILES:
SoftwareSMILES
CACTVS 3.370NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)c4sc5ccccc5n4
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC2(CCC3CCC(N3C2=O)C(=O)NC(CCCNC(=[NH2+])N)C(c4nc5ccccc5s4)O)N
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@]2(CC[C@H]3CC[C@H](N3C2=O)C(=O)N[C@@H](CCCNC(=[NH2+])N)[C@@H](c4nc5ccccc5s4)O)N
ACDLabs 12.01O=C4N1C(CCC1C(=O)NC(CCCNC(=[NH2+])\N)C(O)c2nc3ccccc3s2)CCC4(N)Cc5ccccc5
CACTVS 3.370NC(=[NH2+])NCCC[CH](NC(=O)[CH]1CC[CH]2CC[C](N)(Cc3ccccc3)C(=O)N12)[CH](O)c4sc5ccccc5n4
Name:[[[(4S,5S)-4-[[(3S,6S,8aR)-6-azanyl-5-oxo-6-(phenylmethyl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino]-5-(1,3-b enzothiazol-2-yl)-5-hydroxy-pentyl]amino]-azanyl-methylidene]azanium;
MOL-168
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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