(3S)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(4S,6R)-2-amino-4-hydroxy-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]hexanamide (Q27166566)

CHEMBL3348993 (English)

9 October 2016

1 reference

C₂₅H₄₃N₁₃O₁₀

1 reference

CHEMBL3348993 (English)

9 October 2016

canonical SMILES

C1C(NC(=NC1O)N)C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)CC(CCCN)N

1 reference

CHEMBL3348993 (English)

9 October 2016

isomeric SMILES

C1[C@@H](NC(=N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(=CNC(=O)N)C(=O)N2)CO)CO)NC(=O)C[C@H](CCCN)N

1 reference

CHEMBL3348993 (English)

InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/t10-,11+,12-,14-,15-,17-,18-/m0/s1

9 October 2016

Identifiers

InChI

1 reference

CHEMBL3348993 (English)

GXFAIFRPOKBQRV-XYMATORPSA-N

9 October 2016

InChIKey

2 references

CHEMBL3348993 (English)

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(3S)-3,6-Diamino-N-[(3S,9S,12S,15S)-3-[(4R,6S)-2-amino-6-hydroxy-1,4,5,6-tetrahydro-4-pyrimidinyl]-6-[(carbamoylamino)methylene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacycloh (English)

9 October 2016

1 reference

CHEMBL3348993 (English)

9 October 2016

ChEBI ID

94788

mapping relation type

2 references

(3S)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(4S,6R)-2-amino-4-hydroxy-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]hexanamide (English)