BioLiP

PDB

BioLiP

PDB CCD ID:

LHA

Number of entries in BioLiP:

Chemical formula:

C37 H65 N7 O16

InChI:

InChI=1S/C37H65N7O16/c38-8-6-19(47)34(53)44-18-12-17(40)30(58-36-24(42)29(52)27(50)21(14-45)56-36)32(25(18)48)60-37-33(54-11-10-43-9-7-16-4-2-1-3-5-16)31(22(15-46)57-37)59-35-23(41)28(51)26(49)20(13-39)55-35/h1-5,17-33,35-37,43,45-52H,6-15,38-42H2,(H,44,53)/t17-,18+,19-,20-,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31+,32+,33+,35+,36+,37-/m0/s1

InChIKey:

KITFYJSEQIOMTC-AFTVZRPJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CCNCCO[C@@H]2[C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N)N)NC(=O)[C@H](CCN)O)O)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)O)N
CACTVS 3.341	NCC[CH](O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2N)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CN)[CH](O)[CH](O)[CH]4N)[CH]3OCCNCCc5ccccc5)[CH]1O
CACTVS 3.341	NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3OCCNCCc5ccccc5)[C@H]1O
OpenEye OEToolkits 1.5.0	c1ccc(cc1)CCNCCOC2C(C(OC2OC3C(C(CC(C3OC4C(C(C(C(O4)CO)O)O)N)N)NC(=O)C(CCN)O)O)CO)OC5C(C(C(C(O5)CN)O)O)N
ACDLabs 10.04	O=C(NC5C(O)C(OC3OC(C(OC1OC(CN)C(O)C(O)C1N)C3OCCNCCc2ccccc2)CO)C(OC4OC(CO)C(O)C(O)C4N)C(N)C5)C(O)CCN

Name:

DOUBLY FUNCTIONALIZED PAROMOMYCIN PM-II-162;
(2S)-4-AMINO-N-[(1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-{[3-O-(2,6-DIAMINO-2,6-DIDEO XY-BETA-L-IDOPYRANOSYL)-2-O-{2-[(2-PHENYLETHYL)AMINO]ETHYL}-BETA-D-RIBOFURANOSYL]OXY}-2-HYDROXYCYCLOHEXYL]-2-HYDROXYBUTA NAMIDE

ZINC:

ZINC000263620646