Molecule

CDA2a

AlkaPlorer ID: AK044956

Synonym: None

IUPAC Name: 3-[(3Z,6S,9R,15S,18R,21S,24S,27R,30S,31R)-15,21,24-tris(carboxymethyl)-30-[[(2S)-1,3-dihydroxy-2-[[hydroxy-(3-propyloxiran-2-yl)methylidene]amino]propylidene]amino]-5,8,11,14,17,20,23,26,29-nonahydroxy-9-[(1S)-2-hydroxy-2-imino-1-phosphonooxyethyl]-18-(4-hydroxyphenyl)-27-(1H-indol-3-ylmethyl)-3-(1H-indol-3-ylmethylidene)-31-methyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-6-yl]propanoic acid

Structure

SMILES: CCCC1OC1C(O)=N[C@@H](CO)C(O)=N[C@@H]1C(O)=N[C@H](CC2=CNC3=CC=CC=C23)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@H](C2=CC=C(O)C=C2)C(O)=N[C@@H](CC(=O)O)C(O)=NCC(O)=N[C@H]([C@H](OP(=O)(O)O)C(=N)O)C(O)=N[C@@H](CCC(=O)O)C(O)=N/C(=C\C2=CNC3=CC=CC=C23)C(=O)O[C@@H]1C

InChI: InChI=1S/C66H77N14O29P/c1-3-8-44-53(108-44)65(102)77-43(27-81)61(98)79-50-28(2)107-66(103)42(20-31-25-69-36-12-7-5-10-34(31)36)76-57(94)37(17-18-46(84)85)71-64(101)52(54(55(67)92)109-110(104,105)106)78-45(83)26-70-56(93)39(21-47(86)87)75-63(100)51(29-13-15-32(82)16-14-29)80-60(97)41(23-49(90)91)73-59(96)40(22-48(88)89)72-58(95)38(74-62(50)99)19-30-24-68-35-11-6-4-9-33(30)35/h4-7,9-16,20,24-25,28,37-41,43-44,50-54,68-69,81-82H,3,8,17-19,21-23,26-27H2,1-2H3,(H2,67,92)(H,70,93)(H,71,101)(H,72,95)(H,73,96)(H,74,99)(H,75,100)(H,76,94)(H,77,102)(H,78,83)(H,79,98)(H,80,97)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H2,104,105,106)/b42-20-/t28-,37+,38-,39+,40+,41+,43+,44?,50+,51-,52-,53?,54+/m1/s1

InChIKey: HDBCLPTUKVHJRE-NHTRHERRSA-N

Reference

Structure, Biosynthetic Origin, and Engineered Biosynthesis of Calcium-Dependent Antibiotics from Streptomyces coelicolor

PubChem CID: 102077143

LOTUS: LTS0185331

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NPAtlas: NPA020316

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Streptomyces coelicolor	Streptomyces	Streptomycetaceae	Kitasatosporales	Actinomycetes	Actinomycetota	None	Bacteria

Properties Information

Molecule Weight: 1561.385000000001

TPSA？: 729.4000000000003

MolLogP？: 4.957170000000016

Number of H-Donors: 23

Number of H-Acceptors: 23

RingCount: 7

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi